Gene Association: PLCZ1

Harman

C12H10N2 (182.0844)

Harman is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. It has a role as an anti-HIV agent, a plant metabolite and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is an indole alkaloid, an indole alkaloid fundamental parent and a harmala alkaloid. Harman is a natural product found in Ophiopogon, Strychnos johnsonii, and other organisms with data available. An indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. Isolated from roots of Panax ginseng and Codonopsis lanceolata (todok). Struct. has now been shown to be identical with 1-Acetyl-b-carboline CHK59-M Harman is found in chicory. Harman is an alkaloid from the may pop (Passiflora incarnata, Passifloraceae) and many other Passiflora sp [Raw Data] CB042_Harman_pos_30eV_CB000019.txt [Raw Data] CB042_Harman_pos_20eV_CB000019.txt [Raw Data] CB042_Harman_pos_40eV_CB000019.txt [Raw Data] CB042_Harman_pos_10eV_CB000019.txt [Raw Data] CB042_Harman_pos_50eV_CB000019.txt [Raw Data] CB042_Harman_neg_50eV_000012.txt [Raw Data] CB042_Harman_neg_30eV_000012.txt [Raw Data] CB042_Harman_neg_40eV_000012.txt [Raw Data] CB042_Harman_neg_20eV_000012.txt [Raw Data] CB042_Harman_neg_10eV_000012.txt Harman. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=486-84-0 (retrieved 2024-06-29) (CAS RN: 486-84-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Harmane, a β-Carboline alkaloid (BCA), is a potent neurotoxin that causes severe action tremors and psychiatric manifestations. Harmane shows 1000-fold selectivity for I1-Imidazoline receptor (IC50=30 nM) over α2-adrenoceptor (IC50=18 μM). Harmane is also a potent and selective inhibitor of monoamine oxidase (MAO) (IC50s=0.5 and 5 μM for human MAO A/B, respectively). Harmane exhibits comutagenic effect[1][2][3][4]. Harmane, a β-Carboline alkaloid (BCA), is a potent neurotoxin that causes severe action tremors and psychiatric manifestations. Harmane shows 1000-fold selectivity for I1-Imidazoline receptor (IC50=30 nM) over α2-adrenoceptor (IC50=18 μM). Harmane is also a potent and selective inhibitor of monoamine oxidase (MAO) (IC50s=0.5 and 5 μM for human MAO A/B, respectively). Harmane exhibits comutagenic effect[1][2][3][4]. Harmane, a β-Carboline alkaloid (BCA), is a potent neurotoxin that causes severe action tremors and psychiatric manifestations. Harmane shows 1000-fold selectivity for I1-Imidazoline receptor (IC50=30 nM) over α2-adrenoceptor (IC50=18 μM). Harmane is also a potent and selective inhibitor of monoamine oxidase (MAO) (IC50s=0.5 and 5 μM for human MAO A/B, respectively). Harmane exhibits comutagenic effect[1][2][3][4].

Escin

C55H86O24 (1130.5509)

Aescin is a triterpenoid saponin. escin Ib is a natural product found in Aesculus chinensis, Aesculus hippocastanum, and other organisms with data available. See also: Horse Chestnut (part of). D002317 - Cardiovascular Agents escin Ia is a natural product found in Aesculus chinensis and Aesculus hippocastanum with data available. See also: Horse Chestnut (part of). Escin, a natural compound of triterpenoid saponins isolated from horse chestnut (Aesculus hippocastanum) seeds, can be used as a vasoprotective anti-inflammatory, anti-edematous and anti-nociceptive agent[1]. Escin, a natural compound of triterpenoid saponins isolated from horse chestnut (Aesculus hippocastanum) seeds, can be used as a vasoprotective anti-inflammatory, anti-edematous and anti-nociceptive agent[1]. Escin IA is a triterpene saponin isolated from Aesculus hippocastanum, which inhibits HIV-1 protease with IC50 values of 35 μM. Escin IA has anti-TNBC metastasis activity, and its action mechanisms involved inhibition of epithelial-mesenchymal transition process by down-regulating LOXL2 expression[1][2]. Escin IA is a triterpene saponin isolated from Aesculus hippocastanum, which inhibits HIV-1 protease with IC50 values of 35 μM. Escin IA has anti-TNBC metastasis activity, and its action mechanisms involved inhibition of epithelial-mesenchymal transition process by down-regulating LOXL2 expression[1][2]. Escin IB is a saponin isolated from skin and the endosperm of seeds of horse chestnut (Aesculus hippocastanum). Escin IB shows inhibitory effect on pancreatic lipase activity[1][2]. Escin IB is a saponin isolated from skin and the endosperm of seeds of horse chestnut (Aesculus hippocastanum). Escin IB shows inhibitory effect on pancreatic lipase activity[1][2]. Escin IB is a saponin isolated from skin and the endosperm of seeds of horse chestnut (Aesculus hippocastanum). Escin IB shows inhibitory effect on pancreatic lipase activity[1][2].

Thymidine

C10H14N2O5 (242.0903)

Deoxythymidine, also known as 2-deoxy-5-methyluridine or 5-methyl-2-deoxyuridine, is a member of the class of compounds known as pyrimidine 2-deoxyribonucleosides. Pyrimidine 2-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Deoxythymidine is soluble (in water) and a very weakly acidic compound (based on its pKa). Deoxythymidine can be synthesized from thymine. Deoxythymidine is also a parent compound for other transformation products, including but not limited to, tritiated thymidine, alpha-tritiated thymidine, and 5,6-dihydrothymidine. Deoxythymidine can be found in a number of food items such as butternut squash, mammee apple, catjang pea, and climbing bean, which makes deoxythymidine a potential biomarker for the consumption of these food products. Deoxythymidine can be found primarily in most biofluids, including blood, amniotic fluid, cerebrospinal fluid (CSF), and urine, as well as throughout most human tissues. Deoxythymidine exists in all living species, ranging from bacteria to humans. In humans, deoxythymidine is involved in the pyrimidine metabolism. Deoxythymidine is also involved in few metabolic disorders, which include beta ureidopropionase deficiency, dihydropyrimidinase deficiency, MNGIE (mitochondrial neurogastrointestinal encephalopathy), and UMP synthase deficiency (orotic aciduria). Moreover, deoxythymidine is found to be associated with canavan disease and degenerative disc disease. Thymidine (deoxythymidine; other names deoxyribosylthymine, thymine deoxyriboside) is a pyrimidine deoxynucleoside. Deoxythymidine is the DNA nucleoside T, which pairs with deoxyadenosine (A) in double-stranded DNA. In cell biology it is used to synchronize the cells in G1/early S phase . Thymidine, also known as deoxythymidine or deoxyribosylthymine or thymine deoxyriboside, is a pyrimidine deoxynucleoside. It consists of the nucleobase thymine attached to deoxyribose through a beta N- glycosidic bond. Thymidine also belongs to the class of organic compounds known as pyrimidine 2-deoxyribonucleosides. Pyrimidine 2-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Deoxythymidine (or thymidine) is the DNA nucleoside T, which pairs with deoxyadenosine (A) in double-stranded DNA. Therefore, thymidine is essential to all life. Indeed, thymidine exists in all living species, ranging from bacteria to plants to humans. Within humans, thymidine participates in a number of enzymatic reactions. In particular, thymidine can be biosynthesized from 5-thymidylic acid through its interaction with the enzyme cytosolic purine 5-nucleotidase. In addition, thymidine can be converted into 5-thymidylic acid; which is catalyzed by the enzyme thymidine kinase. Deoxythymidine can be phosphorylated with one, two or three phosphoric acid groups, creating dTMP (deoxythymidine monophosphate), dTDP, or dTTP (for the di- and tri- phosphates, respectively). dTMP can be incorporated into DNA via DNA polymerases. In cell biology, thymidine can be used to synchronize the cells in S phase. Derivatives of thymidine are used in a number of drugs, including Azidothymidine (AZT), which is used in the treatment of HIV infection. AZT inhibits the process of reverse transcription in the human immunodeficiency virus. Thymidine is a pyrimidine 2-deoxyribonucleoside having thymine as the nucleobase. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a thymine. It is an enantiomer of a telbivudine. Thymidine is a pyrimidine deoxynucleoside. Thymidine is the DNA nucleoside T, which pairs with deoxyadenosine (A) in double-stranded DNA. In cell biology it is used to synchronize the cells in S phase. Thymidine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Thymidine is a natural product found in Fritillaria thunbergii, Saussurea medusa, and other organisms with data available. Thymidine is a pyrimidine nucleoside that is composed of the pyrimidine base thymine attached to the sugar deoxyribose. As a constituent of DNA, thymidine pairs with adenine in the DNA double helix. (NCI04) Thymidine is a metabolite found in or produced by Saccharomyces cerevisiae. A nucleoside in which THYMINE is linked to DEOXYRIBOSE. A pyrimidine 2-deoxyribonucleoside having thymine as the nucleobase. KEIO_ID T014; [MS2] KO009272 KEIO_ID T014 Thymidine, a specific precursor of deoxyribonucleic acid, is used as a cell synchronizing agent. Thymidine is a DNA synthesis inhibitor that can arrest cell at G1/S boundary, prior to DNA replication[1][2][3]. Thymidine, a specific precursor of deoxyribonucleic acid, is used as a cell synchronizing agent. Thymidine is a DNA synthesis inhibitor that can arrest cell at G1/S boundary, prior to DNA replication[1][2][3].

Adenosine

C10H13N5O4 (267.0967)

Adenosine is a ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond. It has a role as an anti-arrhythmia drug, a vasodilator agent, an analgesic, a human metabolite and a fundamental metabolite. It is a purines D-ribonucleoside and a member of adenosines. It is functionally related to an adenine. The structure of adenosine was first described in 1931, though the vasodilating effects were not described in literature until the 1940s. Adenosine is indicated as an adjunct to thallium-201 in myocardial perfusion scintigraphy, though it is rarely used in this indication, having largely been replaced by [dipyridamole] and [regadenson]. Adenosine is also indicated in the treatment of supraventricular tachycardia. Adenosine was granted FDA approval on 30 October 1989. Adenosine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Adenosine is an Adenosine Receptor Agonist. The mechanism of action of adenosine is as an Adenosine Receptor Agonist. Adenosine is a natural product found in Smilax bracteata, Mikania laevigata, and other organisms with data available. Adenosine is a ribonucleoside comprised of adenine bound to ribose, with vasodilatory, antiarrhythmic and analgesic activities. Phosphorylated forms of adenosine play roles in cellular energy transfer, signal transduction and the synthesis of RNA. Adenosine is a nucleoside that is composed of adenine and d-ribose. Adenosine or adenosine derivatives play many important biological roles in addition to being components of DNA and RNA. For instance, adenosine plays an important role in energy transfer - as adenosine triphosphate (ATP) and adenosine diphosphate (ADP). It also plays a role in signal transduction as cyclic adenosine monophosphate, cAMP. Adenosine itself is both a neurotransmitter and potent vasodilator. When administered intravenously, adenosine causes transient heart block in the AV node. Because of the effects of adenosine on AV node-dependent supraventricular tachycardia, adenosine is considered a class V antiarrhythmic agent. Adenosine is a metabolite found in or produced by Saccharomyces cerevisiae. A nucleoside that is composed of adenine and d-ribose. Adenosine or adenosine derivatives play many important biological roles in addition to being components of DNA and RNA. Adenosine itself is a neurotransmitter. See also: Adenosine; Niacinamide (component of); Adenosine; Glycerin (component of); Adenosine; ginsenosides (component of) ... View More ... Adenosine is a nucleoside that is composed of adenine and D-ribose. Adenosine or adenosine derivatives play many important biological roles in addition to being components of DNA and RNA. For instance, adenosine plays an important role in energy transfer as adenosine triphosphate (ATP) and adenosine diphosphate (ADP). It also plays a role in signal transduction as cyclic adenosine monophosphate (cAMP). Adenosine itself is both a neurotransmitter and potent vasodilator. When administered intravenously adenosine causes transient heart block in the AV node. Due to the effects of adenosine on AV node-dependent supraventricular tachycardia, adenosine is considered a class V antiarrhythmic agent. Overdoses of adenosine intake (as a drug) can lead to several side effects including chest pain, feeling faint, shortness of breath, and tingling of the senses. Serious side effects include a worsening dysrhythmia and low blood pressure. When present in sufficiently high levels, adenosine can act as an immunotoxin and a metabotoxin. An immunotoxin disrupts, limits the function, or destroys immune cells. A metabotoxin is an endogenous metabolite that causes adverse health effects at chronically high levels. Chronically high levels of adenosine are associated with adenosine deaminase deficiency. Adenosine is a precursor to deoxyadenosine, which is a precursor to dATP. A buildup of dATP in cells inhibits ribonucleotide reductase and prevents DNA synthesis, so cells are unable to divide. Since developing T cells and B cells are some of the most mitotically active cells, they are unable to divide and propagate to respond to immune challenges. High levels of deoxyadenosine also lead to an increase in S-adenosylhomocysteine, which is toxic to immature lymphocytes. Adenosine is a nucleoside composed of a molecule of adenine attached to a ribose sugar molecule (ribofuranose) moiety via a beta-N9-glycosidic bond. [Wikipedia]. Adenosine is found in many foods, some of which are borage, japanese persimmon, nuts, and barley. COVID info from PDB, Protein Data Bank, COVID-19 Disease Map, clinicaltrial, clinicaltrials, clinical trial, clinical trials A ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond. Adenosine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=58-61-7 (retrieved 2024-06-29) (CAS RN: 58-61-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Adenosine (Adenine riboside), a ubiquitous endogenous autacoid, acts through the enrollment of four G protein-coupled receptors: A1, A2A, A2B, and A3. Adenosine affects almost all aspects of cellular physiology, including neuronal activity, vascular function, platelet aggregation, and blood cell regulation[1][2]. Adenosine (Adenine riboside), a ubiquitous endogenous autacoid, acts through the enrollment of four G protein-coupled receptors: A1, A2A, A2B, and A3. Adenosine affects almost all aspects of cellular physiology, including neuronal activity, vascular function, platelet aggregation, and blood cell regulation[1][2]. Adenosine (Adenine riboside), a ubiquitous endogenous autacoid, acts through the enrollment of four G protein-coupled receptors: A1, A2A, A2B, and A3. Adenosine affects almost all aspects of cellular physiology, including neuronal activity, vascular function, platelet aggregation, and blood cell regulation[1][2].

Collettiside I

C33H52O8 (576.3662)

Diosgenin 3-O-beta-D-glucoside is a sterol 3-beta-D-glucoside having diosgenin as the sterol component. It has a role as a metabolite. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and a spiroketal. It is functionally related to a diosgenin. It derives from a hydride of a spirostan. Disogluside is a natural product found in Allium rotundum, Allium narcissiflorum, and other organisms with data available. Capsicoside A3 is found in herbs and spices. Capsicoside A3 is a constituent of Capsicum annuum roots. C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent Diosgenin glucoside, a saponin compound extracted from Trillium tschonoskii, provides neuroprotection by regulating microglial M1 polarization. Diosgenin glucoside protects against spinal cord injury by regulating autophagy and alleviating apoptosis [1][2]. Diosgenin glucoside, a saponin compound extracted from Trillium tschonoskii, provides neuroprotection by regulating microglial M1 polarization. Diosgenin glucoside protects against spinal cord injury by regulating autophagy and alleviating apoptosis [1][2].

Capsaicin

C18H27NO3 (305.1991)

Capsaicin is a capsaicinoid. It has a role as a non-narcotic analgesic, a voltage-gated sodium channel blocker and a TRPV1 agonist. Capsaicin is most often used as a topical analgesic and exists in many formulations of cream, liquid, and patch preparations of various strengths; however, it may also be found in some dietary supplements. Capsaicin is a naturally-occurring botanical irritant in chili peppers, synthetically derived for pharmaceutical formulations. The most recent capsaicin FDA approval was Qutenza, an 8\\\\\\% capsaicin patch dermal-delivery system, indicated for neuropathic pain associated with post-herpetic neuralgia. Capsaicin is a natural product found in Capsicum pubescens, Capsicum, and Capsicum annuum with data available. Capsaicin is a chili pepper extract with analgesic properties. Capsaicin is a neuropeptide releasing agent selective for primary sensory peripheral neurons. Used topically, capsaicin aids in controlling peripheral nerve pain. This agent has been used experimentally to manipulate substance P and other tachykinins. In addition, capsaicin may be useful in controlling chemotherapy- and radiotherapy-induced mucositis. Capsaicin is identified as the primary pungent principle in Capsicum fruits. Hot chili peppers that belong to the plant genus Capsicum (family Solanaceae) are among the most heavily consumed spices throughout the world. The capsaicin content of green and red peppers ranges from 0.1 to 1\\\\\\%. Capsaicin evokes numerous biological effects and thus has been the target of extensive., investigations since its initial identification in 1919. One of the most recognized physiological properties of capsaicin is its selective effects on the peripheral part of the sensory nervous system, particularly on the primary afferent neurons. The compound is known to deplete the neurotransmitter of painful impulses known as substance P from the sensory nerve terminals, which provides a rationale for its use as a versatile experimental tool for studying pain mechanisms and also for pharmacotherapy to treat some peripheral painful states, such as rheumatoid arthritis, post-herpetic neuralgia, post-mastectomy pain syndrome and diabetic neuropathy. Considering the frequent consumption of capsaicin as a food additive and its current therapeutic application, correct assessment of any harmful effects of this compound is important from the public health standpoint. Ingestion of large amounts of capsaicin has been reported to cause histopathological and biochemical changes, including erosion of gastric mucosa and hepatic necrosis. However, there are contradictory data on the mutagenicity of capsaicin. A recent epidemiological study conducted in Mexico revealed that consumers of chili pepper were at higher risk for gastric cancer than non-consumers. However, it remains unclear whether capsaicin present in hot chili pepper is a major causative factor in the aetiology of gastric cancer in humans. A growing number of recent studies have focused on anticarcinogenic or antimutagenic phytochemicals, particularly those included in human diet. In summary, capsaicin has dual effects on chemically induced carcinogenesis and mutagenesis. Although a minute amount of capsaicin displays few or no deleterious effects, heavy ingestion of the compound has been associated with necrosis, ulceration and even carcinogenesis. Capsaicin is considered to be metabolized by cytochrome P-450-dependent mixed-function oxidases to reactive species. (A7835). An alkylamide found in CAPSICUM that acts at TRPV CATION CHANNELS. See also: Capsicum (part of); Capsicum Oleoresin (active moiety of); Paprika (part of) ... View More ... Capsaicin is identified as the primary pungent principle in Capsicum fruits. Hot chili peppers that belong to the plant genus Capsicum (family Solanaceae) are among the most heavily consumed spices throughout the world. The capsaicin content of green and red peppers ranges from 0.1 to 1\\\\\\%. Capsaicin evokes numerous biological effects and thus has been the target of extensive., investigations since its initial identification in 1919. One of the most recognized physiological properties of capsaicin is its selective effects on the peripheral part of the sensory nervous system, particularly on the primary afferent neurons. The compound is known to deplete the neurotransmitter of painful impulses known as substance P from the sensory nerve terminals, which provides a rationale for its use as a versatile experimental tool for studying pain mechanisms and also for pharmacotherapy to treat some peripheral painful states, such as rheumatoid arthritis, post-herpetic neuralgia, post-mastectomy pain syndrome and diabetic neuropathy. Considering the frequent consumption of capsaicin as a food additive and its current therapeutic application, correct assessment of any harmful effects of this compound is important from the public health standpoint. Ingestion of large amounts of capsaicin has been reported to cause histopathological and biochemical changes, including erosion of gastric mucosa and hepatic necrosis. However, there are contradictory data on the mutagenicity of capsaicin. A recent epidemiological study conducted in Mexico revealed that consumers of chili pepper were at higher risk for gastric cancer than non-consumers. However, it remains unclear whether capsaicin present in hot chili pepper is a major causative factor in the aetiology of gastric cancer in humans. A growing number of recent studies have focused on anticarcinogenic or antimutagenic phytochemicals, particularly those included in human diet. In summary, capsaicin has dual effects on chemically induced carcinogenesis and mutagenesis. Although a minute amount of capsaicin displays few or no deleterious effects, heavy ingestion of the compound has been associated with necrosis, ulceration and even carcinogenesis. Capsaicin is considered to be metabolized by cytochrome P-450-dependent mixed-function oxidases to reactive species. (PMID: 8621114). M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AB - Capsaicin and similar agents C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic Flavouring ingredient. Pungent principle of various Capsicum subspecies (Solanaceae) D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local D003879 - Dermatologic Agents > D000982 - Antipruritics Acquisition and generation of the data is financially supported in part by CREST/JST. relative retention time with respect to 9-anthracene Carboxylic Acid is 1.208 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.207 Capsaicin ((E)-Capsaicin), an active component of chili peppers, is a TRPV1 agonist. Capsaicin has pain relief, antioxidant, anti-inflammatory, neuroprotection and anti-cancer effects[1][2]. Capsaicin ((E)-Capsaicin), an active component of chili peppers, is a TRPV1 agonist. Capsaicin has pain relief, antioxidant, anti-inflammatory, neuroprotection and anti-cancer effects[1][2]. Capsaicinoid is a mixture of Capsaicin and Dihydrocapsaicin. Capsaicinoid is an capsaicin receptor (TRPV1) agonist[1][2]. Capsaicinoid is a mixture of Capsaicin and Dihydrocapsaicin. Capsaicinoid is an capsaicin receptor (TRPV1) agonist[1][2].

Deoxycholic acid

C24H40O4 (392.2926)

Deoxycholic acid is a bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has a role as a human blood serum metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a deoxycholate. Deoxycholic acid is a a bile acid which emulsifies and solubilizes dietary fats in the intestine, and when injected subcutaneously, it disrupts cell membranes in adipocytes and destroys fat cells in that tissue. In April 2015, deoxycholic acid was approved by the FDA for the treatment submental fat to improve aesthetic appearance and reduce facial fullness or convexity. It is marketed under the brand name Kybella by Kythera Biopharma and is the first pharmacological agent available for submental fat reduction, allowing for a safer and less invasive alternative than surgical procedures. Deoxycholic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Deoxycholic acid is a Cytolytic Agent. The physiologic effect of deoxycholic acid is by means of Decreased Cell Membrane Integrity. Deoxycholic acid is a natural product found in Pseudomonas syringae and Homo sapiens with data available. Deoxycholic Acid is a steroidal acid that is a secondary bile acid, with cytolytic activity. Upon subcutaneous administration, deoxycholic acid causes lysis of adipocytes and improves the appearance of fullness associated with submental fat. Also, it may potentially be able to reduce fat in other subcutaneous fatty tissues. Deoxycholic acid, naturally produced by the metabolism of cholic acid by intestinal bacteria, is involved in the emulsification of dietary fats in the intestine. Deoxycholic acid is a bile acid formed by bacterial action from cholate. It is usually conjugated with glycine or taurine. Deoxycholic acid acts as a detergent to solubilize fats for intestinal absorption, is reabsorbed itself, and is used as a choleretic and detergent. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (A3407, A3408, A3409, A3410). A bile acid formed by bacterial action from cholate. It is usually conjugated with glycine or taurine. Deoxycholic acid acts as a detergent to solubilize fats for intestinal absorption, is reabsorbed itself, and is used as a choleretic and detergent. Deoxycholic acid is a secondary bile acid produced in the liver and is usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, and depends only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine, and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH, and consequently require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487, 16037564, 12576301, 11907135). When present in sufficiently high levels, deoxycholic acid can act as a hepatotoxin, a metabotoxin, and an oncometabolite. A hepatotoxin causes damage to the liver or liver cells. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. An oncometabolite is a compound, when present at chronically high levels, that promotes tumour growth and survival. Among the primary bile acids, cholic acid is considered to be the least hepatotoxic while deoxycholic acid is the most hepatoxic (PMID: 1641875). The liver toxicity of bile acids appears to be due to their ability to peroxidate lipids and to lyse liver cells. High bile acid levels lead to the generation of reactive oxygen species and reactive nitrogen species, disruption of the cell membrane and mitochondria, induction of DNA damage, mutation and apoptosis, and the development of reduced apoptosis capability upon chronic exposure (PMID: 24884764). Chronically high levels of deoxycholic acid are associated with familial hypercholanemia. In hypercholanemia, bile acids, including deoxycholic acid, are elevated in the blood. This disease causes liver damage, extensive itching, poor fat absorption, and can lead to rickets due to lack of calcium in bones. The deficiency of normal bile acids in the intestines results in a deficiency of vitamin K, which also adversely affects clotting of the blood. The bile acid ursodiol (ursodeoxycholic acid) can improve symptoms associated with familial hypercholanemia. Chronically high levels of deoxycholic acid are also associated with several forms of cancer including colon cancer, pancreatic cancer, esophageal cancer, and many other GI cancers. A bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. Deoxycholic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=83-44-3 (retrieved 2024-07-01) (CAS RN: 83-44-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Deoxycholic acid (cholanoic acid), a bile acid, is a by-product of intestinal metabolism, that activates the G protein-coupled bile acid receptorTGR5[1][2]. Deoxycholic acid (cholanoic acid), a bile acid, is a by-product of intestinal metabolism, that activates the G protein-coupled bile acid receptorTGR5[1][2].

Camphor

C10H16O (152.1201)

Camphor appears as a colorless or white colored crystalline powder with a strong mothball-like odor. About the same density as water. Emits flammable vapors above 150 °F. Used to make moth proofings, pharmaceuticals, and flavorings. Camphor is a cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid. It has a role as a plant metabolite. It is a bornane monoterpenoid and a cyclic monoterpene ketone. Camphor is a natural product found in Xylopia aromatica, Xylopia sericea, and other organisms with data available. A bicyclic monoterpene ketone found widely in plants, especially CINNAMOMUM CAMPHORA. It is used topically as a skin antipruritic and as an anti-infective agent. A cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid. C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000890 - Anti-Infective Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 0.986 Camphor ((±)-Camphor) is a topical anti-infective and anti-pruritic and internally as a stimulant and carminative. However, Camphor is poisonous when ingested. Antiviral, antitussive, and anticancer activities[1]. Camphor is a TRPV3 agonist[2]. Camphor ((±)-Camphor) is a topical anti-infective and anti-pruritic and internally as a stimulant and carminative. However, Camphor is poisonous when ingested. Antiviral, antitussive, and anticancer activities[1]. Camphor is a TRPV3 agonist[2].

Aesculetin

C9H6O4 (178.0266)

Aesculetin, also known as cichorigenin or cichoriin aglucon, belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively. Aesculetin is found, on average, in the highest concentration within sherries. Aesculetin has also been detected, but not quantified, in several different foods, such as horseradish, carrots, dandelions, grape wines, and highbush blueberries. This could make aesculetin a potential biomarker for the consumption of these foods. Esculetin is a hydroxycoumarin that is umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light. It has a role as an antioxidant, an ultraviolet filter and a plant metabolite. Esculetin is a natural product found in Artemisia eriopoda, Euphorbia decipiens, and other organisms with data available. A hydroxycoumarin that is umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light. Metabolite of infected sweet potato. Aesculetin is found in many foods, some of which are root vegetables, wild carrot, sweet basil, and carrot. D020011 - Protective Agents > D000975 - Antioxidants Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CB031_Aesculetin_pos_20eV_CB000017.txt [Raw Data] CB031_Aesculetin_pos_10eV_CB000017.txt [Raw Data] CB031_Aesculetin_pos_40eV_CB000017.txt [Raw Data] CB031_Aesculetin_pos_50eV_CB000017.txt [Raw Data] CB031_Aesculetin_pos_30eV_CB000017.txt [Raw Data] CB031_Aesculetin_neg_10eV_000010.txt [Raw Data] CB031_Aesculetin_neg_20eV_000010.txt [Raw Data] CB031_Aesculetin_neg_30eV_000010.txt CONFIDENCE standard compound; ML_ID 39 Esculetin is an active ingredient extracted mainly from the bark of Fraxinus rhynchophylla. Esculetin inhibits platelet-derived growth factor (PDGF)-induced airway smooth muscle cells (ASMCs) phenotype switching through inhibition of PI3K/Akt pathway. Esculetin has antioxidant, antiinflammatory, and antitumor activities[1]. Esculetin is an active ingredient extracted mainly from the bark of Fraxinus rhynchophylla. Esculetin inhibits platelet-derived growth factor (PDGF)-induced airway smooth muscle cells (ASMCs) phenotype switching through inhibition of PI3K/Akt pathway. Esculetin has antioxidant, antiinflammatory, and antitumor activities[1]. Esculetin is an active ingredient extracted mainly from the bark of Fraxinus rhynchophylla. Esculetin inhibits platelet-derived growth factor (PDGF)-induced airway smooth muscle cells (ASMCs) phenotype switching through inhibition of PI3K/Akt pathway. Esculetin has antioxidant, antiinflammatory, and antitumor activities[1].

Tryptamine

C10H12N2 (160.1)

Tryptamine, also known as TrpN, is a catabolite of tryptophan converted by the gut microbiota. After absorption through the intestinal epithelium, tryptophan catabolites enter the bloodstream and are later excreted in the urine. Both Clostridium sp. and Ruminococcus sp. have been found to convert tryptophan into tryptamine (PMID: 30120222). Tryptamine is a monoamine compound that is a common precursor molecule to many hormones and neurotransmitters. Biosynthesis generally proceeds from the amino acid tryptophan, with tryptamine acting as a precursor for other compounds. Substitutions to the tryptamine molecule give rise to a group of compounds collectively known as tryptamines. The most well-known tryptamines are serotonin, an important neurotransmitter, and melatonin, a hormone involved in regulating the sleep-wake cycle. Tryptamine has been detected, but not quantified in, several different foods, such as onion-family vegetables, acerola, Japanese walnuts, custard apples, and green zucchinis. This could make tryptamine a potential biomarker for the consumption of these foods. Tryptamine is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an aminoalkylindole, an indole alkaloid, an aralkylamino compound and a member of tryptamines. It is a conjugate base of a tryptaminium. Tryptamine is a natural product found in Mus musculus, Prosopis glandulosa, and other organisms with data available. Occurs widely in plants, especies Lens esculenta (lentil) and the fungi Coprinus micaceus (glistening ink cap) An aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. KEIO_ID T031

Aristolochic acid

C17H11NO7 (341.0535)

Aristolochic acid A is an aristolochic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. It has a role as a nephrotoxin, a carcinogenic agent, a mutagen, a toxin and a metabolite. It is a monocarboxylic acid, a C-nitro compound, a cyclic acetal, an organic heterotetracyclic compound, an aromatic ether and a member of aristolochic acids. Aristolochic acid is a natural product found in Thottea duchartrei, Aristolochia, and other organisms with data available. Aristolochic acids are a family of carcinogenic, mutagenic, and nephrotoxic compounds commonly found in the Aristolochiaceae family of plants, including Aristolochia and Asarum (wild ginger), which are commonly used in Chinese herbal medicine. Aristolochic acid I is the most abundant of the aristolochic acids and is found in almost all Aristolochia species. Aristolochic acids are often accompanied by aristolactams. See also: Aristolochia fangchi root (part of). D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1]. Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1].

Cholic acid

C24H40O5 (408.2876)

Cholic acid is a bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a trihydroxy-5beta-cholanic acid. It is a conjugate acid of a cholate. Cholic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Cholic acid is a Bile Acid. Cholic acid is a naturally occurring bile acid that is used to treat patients with genetic deficiencies in the synthesis of bile acids. When given in high doses, cholic acid replacement therapy has been linked to minor elevations in serum aminotransferase levels, but it has not been linked to instances of clinically apparent acute liver injury with jaundice. Cholic acid is a natural product found in Caenorhabditis elegans, Bufo bufo, and Homo sapiens with data available. Cholic acid is a major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (A3407, A3408, A3409, A3410). A major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. See also: Cholic acid; ferrous gluconate; honey (component of). Cholic acid is a major primary bile acid produced in the liver and is usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, and depends only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine, and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH, and consequently require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487, 16037564, 12576301, 11907135). When present in sufficiently high levels, cholic acid can act as a hepatotoxin and a metabotoxin. A hepatotoxin causes damage to the liver or liver cells. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Among the primary bile acids, cholic acid is considered to be the least hepatotoxic while deoxycholic acid is the most hepatoxic (PMID: 1641875). The liver toxicity of bile acids appears to be due to their ability to peroxidate lipids and to lyse liver cells. Chronically high levels of cholic acid are associated with familial hypercholanemia. In hypercholanemia, bile acids, including cholic acid, are elevated in the blood. This disease causes liver damage, extensive itching, poor fat absorption, and can lead to rickets due to lack of calcium in bones. The deficiency of normal bile acids in the intestines results in a deficiency of vitamin K, which also adversely affects clotting of the blood. The bile acid ursodiol (ursodeoxycholic acid) can improve symptoms associated with familial hypercholanemia. Cholic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=81-25-4 (retrieved 2024-06-29) (CAS RN: 81-25-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Cholic acid is a major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. Cholic acid is orally active[1][2]. Cholic acid is a major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. Cholic acid is orally active[1][2].

Scoparone

C11H10O4 (206.0579)

Scoparone is a member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin Chen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities. It has a role as a plant metabolite, an anti-inflammatory agent, an antilipemic drug, an immunosuppressive agent, an antihypertensive agent and an anti-allergic agent. It is a member of coumarins and an aromatic ether. It is functionally related to an esculetin. Scoparone is a natural product found in Haplophyllum ramosissimum, Haplophyllum thesioides, and other organisms with data available. A member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin Chen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities. D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics Scoparone is found in anise. Scoparone is found in several citrus oil D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Found in several citrus oils Scoparone is isolated from Artemisia capillaris Thunb., has anticoagulant, vasorelaxant antioxidant, anti-inflammatory activities[1]. Scoparone is isolated from Artemisia capillaris Thunb., has anticoagulant, vasorelaxant antioxidant, anti-inflammatory activities[1].

Caffeine

C8H10N4O2 (194.0804)

Caffeine is a methyl xanthine alkaloid that is also classified as a purine. Formally, caffeine belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Caffeine is chemically related to the adenine and guanine bases of deoxyribonucleic acid (DNA) and ribonucleic acid (RNA). It is found in the seeds, nuts, or leaves of a number of plants native to Africa, East Asia and South America and helps to protect them against predator insects and to prevent germination of nearby seeds. The most well-known source of caffeine is the coffee bean. Caffeine is the most widely consumed psychostimulant drug in the world. 85\\\% of American adults consumed some form of caffeine daily, consuming 164 mg on average. Caffeine is mostly is consumed in the form of coffee. Caffeine is a central nervous system stimulant that reduces fatigue and drowsiness. At normal doses, caffeine has variable effects on learning and memory, but it generally improves reaction time, wakefulness, concentration, and motor coordination. Caffeine is a proven ergogenic aid in humans. Caffeine improves athletic performance in aerobic (especially endurance sports) and anaerobic conditions. Moderate doses of caffeine (around 5 mg/kg) can improve sprint performance, cycling and running time trial performance, endurance and cycling power output (PMID: 32551869). At intake levels associated with coffee consumption, caffeine appears to exert most of its biological effects through the antagonism of the A1 and A2A subtypes of the adenosine receptor. Adenosine is an endogenous neuromodulator with mostly inhibitory effects, and adenosine antagonism by caffeine results in effects that are generally stimulatory. Some physiological effects associated with caffeine administration include central nervous system stimulation, acute elevation of blood pressure, increased metabolic rate, and diuresis. A number of in vitro and in vivo studies have demonstrated that caffeine modulates both innate and adaptive immune responses. For instance, studies indicate that caffeine and its major metabolite paraxanthine suppress neutrophil and monocyte chemotaxis, and also suppress production of the pro-inflammatory cytokine tumor necrosis factor (TNF) alpha from human blood. Caffeine has also been reported to suppress human lymphocyte function as indicated by reduced T-cell proliferation and impaired production of Th1 (interleukin [IL]-2 and interferon [IFN]-gamma), Th2 (IL-4, IL-5) and Th3 (IL-10) cytokines. Studies also indicate that caffeine suppresses antibody production. The evidence suggests that at least some of the immunomodulatory actions of caffeine are mediated via inhibition of cyclic adenosine monophosphate (cAMP)-phosphodiesterase (PDE), and consequential increase in intracellular cAMP concentrations. Overall, these studies indicate that caffeine, like other members of the methylxanthine family, is largely anti-inflammatory in nature, and based on the pharmacokinetics of caffeine, many of its immunomodulatory effects occur at concentrations that are relevant to normal human consumption. (PMID: 16540173). Caffeine is rapidly and almost completely absorbed in the stomach and small intestine and distributed to all tissues, including the brain. Caffeine metabolism occurs primarily in the liver, where the activity of the cytochrome P450 isoform CYP1A2 accounts for almost 95\\\% of the primary metabolism of caffeine. CYP1A2-catalyzed 3-demethylation of caffeine results in the formation of 1,7-dimethylxanthine (paraxanthine). Paraxanthine may be demethylated by CYP1A2 to form 1-methylxanthine, which may be oxidized to 1-methyluric acid by xanthine oxidase. Paraxanthine may also be hydroxylated by CYP2A6 to form 1,7-dimethyluric acid, or acetylated by N-acetyltransferase 2 (NAT2) to form 5-acetylamino-6-formylamino-3-methyluracil, an unstable compound that may be deformylated nonenzymatically to form ... Caffeine appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992) Caffeine is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a central nervous system stimulant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine receptor antagonist, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a ryanodine receptor agonist, a fungal metabolite, an adenosine A2A receptor antagonist, a psychotropic drug, a diuretic, a food additive, an adjuvant, a plant metabolite, an environmental contaminant, a xenobiotic, a human blood serum metabolite, a mouse metabolite, a geroprotector and a mutagen. It is a purine alkaloid and a trimethylxanthine. Caffeine is a drug of the methylxanthine class used for a variety of purposes, including certain respiratory conditions of the premature newborn, pain relief, and to combat drowsiness. Caffeine is similar in chemical structure to [Theophylline] and [Theobromine]. It can be sourced from coffee beans, but also occurs naturally in various teas and cacao beans, which are different than coffee beans. Caffeine is also used in a variety of cosmetic products and can be administered topically, orally, by inhalation, or by injection. The caffeine citrate injection, used for apnea of the premature newborn, was initially approved by the FDA in 1999. According to an article from 2017, more than 15 million babies are born prematurely worldwide. This correlates to about 1 in 10 births. Premature birth can lead to apnea and bronchopulmonary dysplasia, a condition that interferes with lung development and may eventually cause asthma or early onset emphysema in those born prematurely. Caffeine is beneficial in preventing and treating apnea and bronchopulmonary dysplasia in newborns, improving the quality of life of premature infants. Caffeine is a Central Nervous System Stimulant and Methylxanthine. The physiologic effect of caffeine is by means of Central Nervous System Stimulation. Caffeine is xanthine alkaloid that occurs naturally in seeds, leaves and fruit of several plants and trees that acts as a natural pesticide. Caffeine is a major component of coffee, tea and chocolate and in humans acts as a central nervous system (CNS) stimulant. Consumption of caffeine, even in high doses, has not been associated with elevations in serum enzyme elevations or instances of clinically apparent liver injury. Caffeine is a natural product found in Mus musculus, Herrania cuatrecasana, and other organisms with data available. Caffeine is a methylxanthine alkaloid found in the seeds, nuts, or leaves of a number of plants native to South America and East Asia that is structurally related to adenosine and acts primarily as an adenosine receptor antagonist with psychotropic and anti-inflammatory activities. Upon ingestion, caffeine binds to adenosine receptors in the central nervous system (CNS), which inhibits adenosine binding. This inhibits the adenosine-mediated downregulation of CNS activity; thus, stimulating the activity of the medullary, vagal, vasomotor, and respiratory centers in the brain. This agent also promotes neurotransmitter release that further stimulates the CNS. The anti-inflammatory effects of caffeine are due the nonselective competitive inhibition of phosphodiesterases (PDEs). Inhibition of PDEs raises the intracellular concentration of cyclic AMP (cAMP), activates protein kinase A, and inhibits leukotriene synthesis, which leads to reduced inflammation and innate immunity. Caffeine is the most widely consumed psychostimulant drug in the world that mostly is consumed in the form of coffee. Whether caffeine and/or coffee consumption contribute to the development of cardiovascular disease (CVD), the single leading cause of death in the US, is uncle... Component of coffee beans (Coffea arabica), many other Coffea subspecies, chocolate (Theobroma cacao), tea (Camellia thea), kolanut (Cola acuminata) and several other Cola subspecies and several other plants. It is used in many cola-type beverages as a flavour enhancer. Caffeine is found in many foods, some of which are black cabbage, canola, jerusalem artichoke, and yellow bell pepper. A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. [Raw Data] CBA01_Caffeine_pos_50eV.txt [Raw Data] CBA01_Caffeine_pos_20eV.txt [Raw Data] CBA01_Caffeine_pos_40eV.txt [Raw Data] CBA01_Caffeine_pos_10eV.txt [Raw Data] CBA01_Caffeine_pos_30eV.txt Caffeine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=58-08-2 (retrieved 2024-06-29) (CAS RN: 58-08-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Cycloheximide

C15H23NO4 (281.1627)

Cycloheximide appears as colorless crystals. Used as a fungicide and as a anticancer drug. (EPA, 1998) Cycloheximide is a dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. It has a role as a bacterial metabolite, a protein synthesis inhibitor, a neuroprotective agent, an anticoronaviral agent and a ferroptosis inhibitor. It is a member of piperidones, a piperidine antibiotic, an antibiotic fungicide, a dicarboximide, a secondary alcohol and a cyclic ketone. It is functionally related to a piperidine-2,6-dione. Cycloheximide is a natural product found in Streptomyces, Streptomyces griseus, and Streptomyces pulveraceus with data available. Antibiotic substance isolated from streptomycin-producing strains of Streptomyces griseus. It acts by inhibiting elongation during protein synthesis. A dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent Origin: Microbe; SubCategory_DNP: Alkaloids derived from lysine, Piperidine alkaloids relative retention time with respect to 9-anthracene Carboxylic Acid is 0.773 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.776 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.777 [Raw Data] CBA53_Cycloheximid_pos_50eV.txt [Raw Data] CBA53_Cycloheximid_pos_20eV.txt [Raw Data] CBA53_Cycloheximid_pos_10eV.txt [Raw Data] CBA53_Cycloheximid_pos_40eV.txt [Raw Data] CBA53_Cycloheximid_pos_30eV.txt

Tetrahydropalmatine

C21H25NO4 (355.1783)

Tetrahydropalmatine is a berberine alkaloid obtained by formal addition of two molecules of hydrogen to the pyridine ring of palmatine. It has a role as an adrenergic agent, a non-narcotic analgesic and a dopaminergic antagonist. It is a berberine alkaloid, an organic heterotetracyclic compound and an an (S)-7,8,13,14-tetrahydroprotoberberine. It is functionally related to a palmatine. Tetrahydropalmatine is under investigation in clinical trial NCT02118610 (Treatment of Schizophrenia With L-tetrahydropalmatine (l-THP): a Novel Dopamine Antagonist With Anti-inflammatory and Antiprotozoal Activity). Tetrahydropalmatine is a natural product found in Corydalis heterocarpa, Ceratocapnos heterocarpa, and other organisms with data available. A berberine alkaloid obtained by formal addition of two molecules of hydrogen to the pyridine ring of palmatine. Tetrahydropalmatine (THP) is an isoquinoline alkaloid found in several different plant species, mainly in the genus Corydalis (Yan Hu Suo),[1][2] but also in other plants such as Stephania rotunda.[3] These plants have traditional uses in Chinese herbal medicine. The pharmaceutical industry has synthetically produced the more potent enantiomer Levo-tetrahydropalmatine (Levo-THP), which has been marketed worldwide under different brand names as an alternative to anxiolytic and sedative drugs of the benzodiazepine group and analgesics such as opiates. It is also sold as a dietary supplement. In 1940, a Vietnamese scientist Sang Dinh Bui extracted an alkaloid from the root of Stephania rotunda with the yield of 1.2–1.5\\\\\\\% and he named this compound rotundine. From 1950 to 1952, two Indian scientists studied and extracted from Stephania glabra another alkaloid named hyndanrine. In 1965, the structure of rotundine and hyndarin was proved to be the same as tetrahydropalmatine. Tetrahydropalmatine has been demonstrated to possess analgesic effects and may be beneficial in the treatment of heart disease and liver damage.[5][6] It is a blocker of voltage-activated L-type calcium channel active potassium channels.[citation needed] It is a potent muscle relaxant.[citation needed] It has also shown potential in the treatment of drug addiction to both cocaine and opiates, and preliminary human studies have shown promising results.[7][8][9] The pharmacological profile of l-THP includes antagonism of dopamine D1, and D2 receptors as well as actions at dopamine D3, alpha adrenergic and serotonin receptors. The Ki values for l-THP at D1 and D2 dopamine receptors are approximately 124 nM (D1) and 388 nM (D2). In addition to the antagonism of post-synaptic dopamine receptors, the blockade of pre-synaptic autoreceptors by l-THP results in increased dopamine release, and it has been suggested that lower affinity of l-THP for D2 receptors may confer some degree of autoreceptor selectivity. Along with dopamine receptors, l-THP has been reported to interact with a number of other receptor types, including alpha-1 adrenergic receptors, at which it functions as an antagonist, and GABA-A receptors, through positive allosteric modulation. Additionally, l-THP displays significant binding to 5-HT1A and alpha-2 adrenergic receptors. In the case of 5-HT1A receptors, l-THP binds with a Ki of approximately 340 nM.[10] Animal experiments have shown that the sedative effect of THP results from blocking dopaminergic neurons in the brain. Dopamine is an important neurotransmitter in the central nervous system where it occurs in several important signaling systems that regulate muscular activity and attention, as well as feelings of joy, enthusiasm, and creativity. Therefore, THP causes no feelings of euphoria, and has been seen as an alternative to addictive drugs for people suffering from anxiety and pain, and as a possibility for relief for people not helped by existing drugs.[citation needed] Several cases of poisoning related to THP have been reported.[11] These cases involved negative effects on respiration, cardiac activity, and the nervous system. In addition, chronic hepatitis has been reported, caused by THP production in East Asia under conditions that were insufficiently sterile. Fatalities started to be reported in 1999 in cases where THP had been used in combination with other drugs having analgesic and anti-anxiety effects. All 1999 deaths could be tied to a single THP-based supplement, sold under the name "Jin Bu Huan Anodyne Tablets". Toxicity with even Jin Bu Huan has been reported.[12] This product was therefore blacklisted by US and European health authorities. In some other countries, such as Singapore, THP is treated as a controlled substance, and license is required to sell it.[citation needed] Rotundine is an antagonist of dopamine D1, D2 and D3 receptors with IC50s of 166 nM, 1.4 μM and 3.3 μM, respectively. Rotundine is also an antagonist of 5-HT1A with an IC50 of 370 nM. Rotundine is an antagonist of dopamine D1, D2 and D3 receptors with IC50s of 166 nM, 1.4 μM and 3.3 μM, respectively. Rotundine is also an antagonist of 5-HT1A with an IC50 of 370 nM. Rotundine is an antagonist of dopamine D1, D2 and D3 receptors with IC50s of 166 nM, 1.4 μM and 3.3 μM, respectively. Rotundine is also an antagonist of 5-HT1A with an IC50 of 370 nM. Tetrahydropalmatine possesses analgesic effects. Tetrahydropalmatine acts through inhibition of amygdaloid release of dopamine to inhibit an epileptic attack in rats[1]. Tetrahydropalmatine possesses analgesic effects. Tetrahydropalmatine acts through inhibition of amygdaloid release of dopamine to inhibit an epileptic attack in rats[1]. Tetrahydropalmatine possesses analgesic effects. Tetrahydropalmatine acts through inhibition of amygdaloid release of dopamine to inhibit an epileptic attack in rats[1].

Tropoflavin

C15H10O4 (254.0579)

7,8-dihydroxyflavone is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimers, Parkinsons, and Huntingtons. It has a role as a plant metabolite, a tropomyosin-related kinase B receptor agonist, an antidepressant, an antioxidant and an antineoplastic agent. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimers, Parkinsons, and Huntingtons. 7,8-Dihydroxyflavone is a potent and selective TrkB agonist that mimics the physiological actions of Brain-derived neurotrophic factor (BDNF). Displays therapeutic efficacy toward various neurological diseases[1]. 7,8-Dihydroxyflavone is a potent and selective TrkB agonist that mimics the physiological actions of Brain-derived neurotrophic factor (BDNF). Displays therapeutic efficacy toward various neurological diseases[1].

Ginsenoside

C42H72O14 (800.4922)

Ginsenoside Rf is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 20-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane. Ginsenoside Rf is a natural product found in Gynostemma pentaphyllum, Panax ginseng, and other organisms with data available. See also: Asian Ginseng (part of). A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. Ginsenoside Rg1 is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as a neuroprotective agent and a pro-angiogenic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a tetracyclic triterpenoid, a ginsenoside and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane. Ginsenosides are a class of steroid glycosides, and triterpene saponins, found exclusively in the plant genus Panax (ginseng). Ginsenosides have been the target of research, as they are viewed as the active compounds behind the claims of ginsengs efficacy. Because ginsenosides appear to affect multiple pathways, their effects are complex and difficult to isolate. Rg1 Appears to be most abundant in Panax ginseng (Chinese/Korean Ginseng). It improves spatial learning and increase hippocampal synaptophysin level in mice, plus demonstrates estrogen-like activity. Ginsenoside RG1 is a natural product found in Panax vietnamensis, Panax ginseng, and Panax notoginseng with data available. See also: Asian Ginseng (part of); American Ginseng (part of); Panax notoginseng root (part of). A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. D002491 - Central Nervous System Agents Ginsenoside Rf is a trace component of ginseng root. Ginsenoside Rf inhibits N-type Ca2+ channel. Ginsenoside Rf is a trace component of ginseng root. Ginsenoside Rf inhibits N-type Ca2+ channel. Ginsenoside Rg1 is one of the major active components of Panax ginseng. Ginsenoside Rg1 ameliorates the impaired cognitive function, displays promising effects by reducing cerebral Aβ levels. Ginsenoside Rg1 also reduces NF-κB nuclear translocation. Ginsenoside Rg1 is one of the major active components of Panax ginseng. Ginsenoside Rg1 ameliorates the impaired cognitive function, displays promising effects by reducing cerebral Aβ levels. Ginsenoside Rg1 also reduces NF-κB nuclear translocation.

L-Tyrosine

C9H11NO3 (181.0739)

Tyrosine (Tyr) or L-tyrosine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-tyrosine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Tyrosine is found in all organisms ranging from bacteria to plants to animals. It is classified as a non-polar, uncharged (at physiological pH) aromatic amino acid. Tyrosine is a non-essential amino acid, meaning the body can synthesize it – usually from phenylalanine. The conversion of phenylalanine to tyrosine is catalyzed by the enzyme phenylalanine hydroxylase, a monooxygenase. This enzyme catalyzes the reaction causing the addition of a hydroxyl group to the end of the 6-carbon aromatic ring of phenylalanine, such that it becomes tyrosine. Tyrosine is found in many high-protein food products such as chicken, turkey, fish, milk, yogurt, cottage cheese, cheese, peanuts, almonds, pumpkin seeds, sesame seeds, soy products, lima beans, avocados and bananas. Tyrosine is one of the few amino acids that readily passes the blood-brain barrier. Once in the brain, it is a precursor for the neurotransmitters dopamine, norepinephrine and epinephrine, better known as adrenalin. These neurotransmitters are an important part of the bodys sympathetic nervous system, and their concentrations in the body and brain are directly dependent upon dietary tyrosine. Tyrosine is not found in large concentrations throughout the body, probably because it is rapidly metabolized. Folic acid, copper and vitamin C are cofactor nutrients of these reactions. Tyrosine is also the precursor for hormones, including thyroid hormones (diiodotyrosine), catecholestrogens and the major human pigment, melanin. Tyrosine is an important amino acid in many proteins, peptides and even enkephalins, the bodys natural pain reliever. Valine and other branched amino acids, and possibly tryptophan and phenylalanine may reduce tyrosine absorption. A number of genetic errors of tyrosine metabolism have been identified, such as hawkinsinuria and tyrosinemia I. The most common feature of these diseases is the increased amount of tyrosine in the blood, which is marked by decreased motor activity, lethargy and poor feeding. Infection and intellectual deficits may occur. Vitamin C supplements can help reverse these disease symptoms. Some adults also develop elevated tyrosine in their blood. This typically indicates a need for more vitamin C. More tyrosine is needed under stress, and tyrosine supplements prevent the stress-induced depletion of norepinephrine and can help aleviate biochemical depression. However, tyrosine may not be good for treating psychosis. Many antipsychotic medications apparently function by inhibiting tyrosine metabolism. L-Dopa, which is directly used in Parkinsons, is made from tyrosine. Tyrosine, the nutrient, can be used as an adjunct in the treatment of Parkinsons. Peripheral metabolism of tyrosine necessitates large doses of tyrosine, however, compared to L-Dopa (http://www.dcnutrition.com). In addition to its role as a precursor for neurotransmitters, tyrosine plays an important role for the function of many proteins. Within many proteins or enzymes, certain tyrosine residues can be tagged (at the hydroxyl group) with a phosphate group (phosphorylated) by specialized protein kinases. In its phosphorylated form, tyrosine is called phosphotyrosine. Tyrosine phosphorylation is considered to be one of the key steps in signal transduction and regulation of enzymatic activity. Tyrosine (or its precursor phenylalanine) is also needed to synthesize the benzoquinone structure which forms part of coenzyme Q10. L-tyrosine is an optically active form of tyrosine having L-configuration. It has a role as an EC 1.3.1.43 (arogenate dehydrogenase) inhibitor, a nutraceutical, a micronutrient and a fundamental metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tyrosine and a L-alpha-amino acid. It is functionally related to a L-tyrosinal. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosine. It is a tautomer of a L-tyrosine zwitterion. Tyrosine is a non-essential amino acid. In animals it is synthesized from [phenylalanine]. It is also the precursor of [epinephrine], thyroid hormones, and melanin. L-Tyrosine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). L-Tyrosine is the levorotatory isomer of the aromatic amino acid tyrosine. L-tyrosine is a naturally occurring tyrosine and is synthesized in vivo from L-phenylalanine. It is considered a non-essential amino acid; however, in patients with phenylketonuria who lack phenylalanine hydroxylase and cannot convert phenylalanine into tyrosine, it is considered an essential nutrient. In vivo, tyrosine plays a role in protein synthesis and serves as a precursor for the synthesis of catecholamines, thyroxine, and melanin. Tyrosine is an essential amino acid that readily passes the blood-brain barrier. Once in the brain, it is a precursor for the neurotransmitters dopamine, norepinephrine and epinephrine, better known as adrenalin. These neurotransmitters are an important part of the bodys sympathetic nervous system, and their concentrations in the body and brain are directly dependent upon dietary tyrosine. Tyrosine is not found in large concentrations throughout the body, probably because it is rapidly metabolized. Folic acid, copper and vitamin C are cofactor nutrients of these reactions. Tyrosine is also the precursor for hormones, thyroid, catecholestrogens and the major human pigment, melanin. Tyrosine is an important amino acid in many proteins, peptides and even enkephalins, the bodys natural pain reliever. Valine and other branched amino acids, and possibly tryptophan and phenylalanine may reduce tyrosine absorption. A number of genetic errors of tyrosine metabolism occur. Most common is the increased amount of tyrosine in the blood of premature infants, which is marked by decreased motor activity, lethargy and poor feeding. Infection and intellectual deficits may occur. Vitamin C supplements reverse the disease. Some adults also develop elevated tyrosine in their blood. This indicates a need for more vitamin C. More tyrosine is needed under stress, and tyrosine supplements prevent the stress-induced depletion of norepinephrine and can cure biochemical depression. However, tyrosine may not be good for psychosis. Many antipsychotic medications apparently function by inhibiting tyrosine metabolism. L-dopa, which is directly used in Parkinsons, is made from tyrosine. Tyrosine, the nutrient, can be used as an adjunct in the treatment of Parkinsons. Peripheral metabolism of tyrosine necessitates large doses of tyrosine, however, compared to L-dopa. A non-essential amino acid. In animals it is synthesized from PHENYLALANINE. It is also the precursor of EPINEPHRINE; THYROID HORMONES; and melanin. Dietary supplement, nutrient. Flavouring ingredient. L-Tyrosine is found in many foods, some of which are blue crab, sweet rowanberry, lemon sole, and alpine sweetvetch. An optically active form of tyrosine having L-configuration. L-Tyrosine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=60-18-4 (retrieved 2024-07-01) (CAS RN: 60-18-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex. L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex.

L-Threonine

C4H9NO3 (119.0582)

L-threonine is an optically active form of threonine having L-configuration. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a threonine and a L-alpha-amino acid. It is a conjugate base of a L-threoninium. It is a conjugate acid of a L-threoninate. It is an enantiomer of a D-threonine. It is a tautomer of a L-threonine zwitterion. An essential amino acid occurring naturally in the L-form, which is the active form. It is found in eggs, milk, gelatin, and other proteins. L-Threonine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Threonine is an essential amino acid in humans (provided by food), Threonine is an important residue of many proteins, such as tooth enamel, collagen, and elastin. An important amino acid for the nervous system, threonine also plays an important role in porphyrin and fat metabolism and prevents fat buildup in the liver. Useful with intestinal disorders and indigestion, threonine has also been used to alleviate anxiety and mild depression. (NCI04) Threonine is an essential amino acid in humans. It is abundant in human plasma, particularly in newborns. Severe deficiency of threonine causes neurological dysfunction and lameness in experimental animals. Threonine is an immunostimulant which promotes the growth of thymus gland. It also can probably promote cell immune defense function. This amino acid has been useful in the treatment of genetic spasticity disorders and multiple sclerosis at a dose of 1 gram daily. It is highly concentrated in meat products, cottage cheese and wheat germ. The threonine content of most of the infant formulas currently on the market is approximately 20\\\\\\% higher than the threonine concentration in human milk. Due to this high threonine content the plasma threonine concentrations are up to twice as high in premature infants fed these formulas than in infants fed human milk. The whey proteins which are used for infant formulas are sweet whey proteins. Sweet whey results from cheese production. Threonine catabolism in mammals appears to be due primarily (70-80\\\\\\%) to the activity of threonine dehydrogenase (EC 1.1.1.103) that oxidizes threonine to 2-amino-3-oxobutyrate, which forms glycine and acetyl CoA, whereas threonine dehydratase (EC 4.2.1.16) that catabolizes threonine into 2-oxobutyrate and ammonia, is significantly less active. Increasing the threonine plasma concentrations leads to accumulation of threonine and glycine in the brain. Such accumulation affects the neurotransmitter balance which may have consequences for the brain development during early postnatal life. Thus, excessive threonine intake during infant feeding should be avoided. (A3450). An essential amino acid occurring naturally in the L-form, which is the active form. It is found in eggs, milk, gelatin, and other proteins. See also: Amlisimod (monomer of) ... View More ... Threonine (Thr) or L-threonine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-threonine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Threonine is found in all organisms ranging from bacteria to plants to animals. It is classified as a polar, uncharged (at physiological pH), aliphatic amino acid. Threonine is sometimes considered as a branched chain amino acid. Threonine was actually the last of the 20 amino acids to be discovered (in 1938). It was named threonine because it was similar in structure to threonic acid, a four-carbon monosaccharide. Threonine is an essential amino acid in humans, meaning the body cannot synthesize it and that it must be obtained from the diet. Foods high in threonine include cottage cheese, poultry, fish, meat, lentils, black turtle bean and sesame seeds. Adult humans require about 20 mg/kg body weight/day. In plants and microorganisms, threonine is synthesized from aspartic acid via alpha-aspartyl-semialdehyde and homoserine. In proteins, the threonine residue is susceptible to numerous posttranslational modifications. The hydroxyl side-chain can undergo O-linked glycosylation and phosphorylation through the action of a threonine kinase. Threonine is abundant in human plasma, particularly in newborns. Severe deficiency of threonine causes neurological dysfunction and lameness in experimental animals. Threonine is an immunostimulant which promotes the growth of thymus gland. It also can probably promote cell immune defense function. The threonine content of most of the infant formulas currently on the market is approximately 20\\\\\\% higher than the threonine concentration in human milk. Due to this high threonine content the plasma threonine concentrations are up to twice as high in premature infants fed these formulas than in infants fed human milk. The whey proteins which are used for infant formulas are sweet whey proteins. Sweet whey results from cheese production. Increasing the threonine plasma concentrations leads to accumulation of threonine and glycine in the brain. Such accumulation affects the neurotransmitter balance which may have consequences for the brain development during early postnatal life. Thus, excessive threonine intake during infant feeding should be avoided. (PMID 9853925). Threonine is metabolized in at least two ways. In many animals it is converted to pyruvate via threonine dehydrogenase. An intermediate in this pathway can undergo thiolysis with CoA to produce acetyl-CoA and glycine. In humans the gene for threonine dehydrogenase is an inactive pseudogene, so threonine is converted to alpha-ketobutyrate. From wide variety of protein hydrolysates. Dietary supplement, nutrient L-Threonine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=72-19-5 (retrieved 2024-07-01) (CAS RN: 72-19-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). DL-Threonine, an essential amino acid, has the potential to treat hypostatic leg ulceration[1]. L-Threonine is a natural amino acid, can be produced by microbial fermentation, and is used in food, medicine, or feed[1]. L-Threonine is a natural amino acid, can be produced by microbial fermentation, and is used in food, medicine, or feed[1].

Rutaecarpine

C18H13N3O (287.1059)

Rutecarpine is a member of beta-carbolines. Rutaecarpine is a natural product found in Bouchardatia neurococca, Zanthoxylum dimorphophyllum, and other organisms with data available. Rutaecarpine belongs to the family of Pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Rutaecarpine, an alkaloid of Evodia rutaecarpa, is an inhibitor of COX-2 with an IC50 value of 0.28 μM. Rutaecarpine, an alkaloid of Evodia rutaecarpa, is an inhibitor of COX-2 with an IC50 value of 0.28 μM.

Nicotine

C10H14N2 (162.1157)

Nicotine is an alkaloid found in the nightshade family of plants (Solanaceae), predominantly in tobacco and in lower quantities in tomato, potato, eggplant (aubergine), and green pepper. Nicotine alkaloids are also found in the leaves of the coca plant. Nicotine constitutes 0.3 to 5\\\% of the tobacco plant by dry weight, with biosynthesis taking place in the root and accumulation in the leaves. It is a potent neurotoxin with particular specificity to insects; therefore nicotine was widely used as an insecticide in the past and nicotine derivatives such as imidacloprid continue to be widely used. It has been noted that the majority of people diagnosed with schizophrenia smoke tobacco. Estimates for the number of schizophrenics that smoke range from 75\\\% to 90\\\%. It was recently argued that the increased level of smoking in schizophrenia may be due to a desire to self-medicate with nicotine. More recent research has found the reverse: it is a risk factor without long-term benefit, used only for its short-term effects. However, research on nicotine as administered through a patch or gum is ongoing. As nicotine enters the body, it is distributed quickly through the bloodstream and can cross the blood-brain barrier. On average, it takes about seven seconds for the substance to reach the brain. The half-life of nicotine in the body is around 2 hours. The amount of nicotine inhaled with tobacco smoke is a fraction of the amount contained in the tobacco leaves (most of the substance is destroyed by the heat). The amount of nicotine absorbed by the body from smoking depends on many factors, including the type of tobacco, whether the smoke is inhaled, and whether a filter is used. For chewing tobacco, often called dip, snuff, or sinus, which is held in the mouth between the lip and gum, the amount released into the body tends to be much greater than smoked tobacco. The currently available literature indicates that nicotine, on its own, does not promote the development of cancer in healthy tissue and has no mutagenic properties. Its teratogenic properties have not yet been adequately researched, and while the likelihood of birth defects caused by nicotine is believed to be very small or nonexistent, nicotine replacement product manufacturers recommend consultation with a physician before using a nicotine patch or nicotine gum while pregnant or nursing. However, nicotine and the increased acetylcholinic activity it causes have been shown to impede apoptosis, which is one of the methods by which the body destroys unwanted cells (programmed cell death). Since apoptosis helps to remove mutated or damaged cells that may eventually become cancerous, the inhibitory actions of nicotine create a more favourable environment for cancer to develop. Thus, nicotine plays an indirect role in carcinogenesis. It is also important to note that its addictive properties are often the primary motivating factor for tobacco smoking, contributing to the proliferation of cancer. Nicotine is a highly toxic alkaloid. It is the prototypical agonist at nicotinic cholinergic receptors where it dramatically stimulates neurons and ultimately blocks synaptic transmission. Nicotine is also important medically because of its presence in tobacco smoke. Nicotine is a hygroscopic, oily liquid that is miscible with water in its base form. As a nitrogenous base, nicotine forms salts with acids that are usually solid and water soluble. Nicotine easily penetrates the skin. As shown by the physical data, free base nicotine will burn at a temperature below its boiling point, and its vapours will combust at 95 °C in the air despite a low vapour pressure. Because of this, most nicotine is burned when a cigarette is smoked; however, enough is inhaled to provide the desired effects. Nicotine is a stimulant drug that acts as an agonist at nicotinic acetylcholine receptors. These are ionotropic receptors composed of five homomeric or heteromeric subunits. In the brain, nicotine binds to nic... Nicotine appears as a colorless to light yellow or brown liquid. Combustible. Toxic by inhalation and by skin absorption. Produces toxic oxides of nitrogen during combustion. (S)-nicotine is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. It has a role as a phytogenic insecticide, a teratogenic agent, a neurotoxin, an anxiolytic drug, a nicotinic acetylcholine receptor agonist, a biomarker, an immunomodulator, a mitogen, a peripheral nervous system drug, a psychotropic drug, a plant metabolite and a xenobiotic. It is a conjugate base of a (S)-nicotinium(1+). It is an enantiomer of a (R)-nicotine. Nicotine is highly toxic alkaloid. It is the prototypical agonist at nicotinic cholinergic receptors where it dramatically stimulates neurons and ultimately blocks synaptic transmission. Nicotine is also important medically because of its presence in tobacco smoke. Nicotine is a Cholinergic Nicotinic Agonist. Nicotine is a natural alkyloid that is a major component of cigarettes and is used therapeutically to help with smoking cessation. Nicotine has not been associated with liver test abnormalities or with clinically apparent hepatotoxicity. Nicotine is a natural product found in Cyphanthera tasmanica, Nicotiana cavicola, and other organisms with data available. Nicotine is a plant alkaloid, found in the tobacco plant, and addictive central nervous system (CNS) stimulant that causes either ganglionic stimulation in low doses or ganglionic blockage in high doses. Nicotine acts as an agonist at the nicotinic cholinergic receptors in the autonomic ganglia, at neuromuscular junctions, and in the adrenal medulla and the brain. Nicotines CNS-stimulating activities may be mediated through the release of several neurotransmitters, including acetylcholine, beta-endorphin, dopamine, norepinephrine, serotonin, and ACTH. As a result, peripheral vasoconstriction, tachycardia, and elevated blood pressure may be observed with nicotine intake. This agent may also stimulate the chemoreceptor trigger zone, thereby inducing nausea and vomiting. Nicotine is highly toxic alkaloid. It is the prototypical agonist at nicotinic cholinergic receptors where it dramatically stimulates neurons and ultimately blocks synaptic transmission. Nicotine is also important medically because of its presence in tobacco smoke. See also: Tobacco Leaf (part of); Nicotine Polacrilex (related); Menthol; nicotine (component of) ... View More ... Alkaloid from Nicotiana tabacum and other Nicotiana subspecies, Asclepias syriaca, Lycopodium subspecies, and other subspecies (Solanaceae, Asclepiadaceae, Crassulaceae). Rare spread of occurrence between angiosperms and cryptogametes (CCD) A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum.

Melatonin

C13H16N2O2 (232.1212)

Melatonin is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, a central nervous system depressant, a human metabolite, a mouse metabolite and a geroprotector. It is a member of acetamides and a member of tryptamines. It is functionally related to a tryptamine. Melatonin is a biogenic amine that is found in animals, plants and microbes. Aaron B. Lerner of Yale University is credited for naming the hormone and for defining its chemical structure in 1958. In mammals, melatonin is produced by the pineal gland. The pineal gland is small endocrine gland, about the size of a rice grain and shaped like a pine cone (hence the name), that is located in the center of the brain (rostro-dorsal to the superior colliculus) but outside the blood-brain barrier. The secretion of melatonin increases in darkness and decreases during exposure to light, thereby regulating the circadian rhythms of several biological functions, including the sleep-wake cycle. In particular, melatonin regulates the sleep-wake cycle by chemically causing drowsiness and lowering the body temperature. Melatonin is also implicated in the regulation of mood, learning and memory, immune activity, dreaming, fertility and reproduction. Melatonin is also an effective antioxidant. Most of the actions of melatonin are mediated through the binding and activation of melatonin receptors. Individuals with autism spectrum disorders (ASD) may have lower than normal levels of melatonin. A 2008 study found that unaffected parents of individuals with ASD also have lower melatonin levels, and that the deficits were associated with low activity of the ASMT gene, which encodes the last enzyme of melatonin synthesis. Reduced melatonin production has also been proposed as a likely factor in the significantly higher cancer rates in night workers. Melatonin is a hormone produced by the pineal gland that has multiple effects including somnolence, and is believed to play a role in regulation of the sleep-wake cycle. Melatonin is available over-the-counter and is reported to have beneficial effects on wellbeing and sleep. Melatonin has not been implicated in causing serum enzyme elevations or clinically apparent liver injury. Melatonin is a natural product found in Mesocricetus auratus, Ophiopogon japonicus, and other organisms with data available. Therapeutic Melatonin is a therapeutic chemically synthesized form of the pineal indole melatonin with antioxidant properties. The pineal synthesis and secretion of melatonin, a serotonin-derived neurohormone, is dependent on beta-adrenergic receptor function. Melatonin is involved in numerous biological functions including circadian rhythm, sleep, the stress response, aging, and immunity. Melatonin is a hormone involved in sleep regulatory activity, and a tryptophan-derived neurotransmitter, which inhibits the synthesis and secretion of other neurotransmitters such as dopamine and GABA. Melatonin is synthesized from serotonin intermediate in the pineal gland and the retina where the enzyme 5-hydroxyindole-O-methyltransferase, that catalyzes the last step of synthesis, is found. This hormone binds to and activates melatonin receptors and is involved in regulating the sleep and wake cycles. In addition, melatonin possesses antioxidative and immunoregulatory properties via regulating other neurotransmitters. Melatonin is a biogenic amine that is found in animals, plants and microbes. Aaron B. Lerner of Yale University is credited for naming the hormone and for defining its chemical structure in 1958. In mammals, melatonin is produced by the pineal gland. The pineal gland is small endocrine gland, about the size of a rice grain and shaped like a pine cone (hence the name), that is l... Melatonin is a biogenic amine that is found in animals, plants and microbes. Aaron B. Lerner of Yale University is credited for naming the hormone and for defining its chemical structure in 1958. In mammals, melatonin is produced by the pineal gland. The pineal gland is small endocrine gland, about the size of a rice grain and shaped like a pine cone (hence the name), that is located in the center of the brain (rostro-dorsal to the superior colliculus) but outside the blood-brain barrier. The secretion of melatonin increases in darkness and decreases during exposure to light, thereby regulating the circadian rhythms of several biological functions, including the sleep-wake cycle. In particular, melatonin regulates the sleep-wake cycle by chemically causing drowsiness and. lowering the body temperature. Melatonin is also implicated in the regulation of mood,learning and memory, immune activity, dreaming, fertility and reproduction. Melatonin is also an effective antioxidant. Most of the actions of melatonin are mediated through the binding and activation of melatonin receptors. Individuals with autism spectrum disorders(ASD) may have lower than normal levels of melatonin. A 2008 study found that unaffected parents of individuals with ASD also have lower melatonin levels, and that the deficits. were associated with low activity of the ASMT gene, which encodes the last enzyme of melatonin synthesis. Reduced melatonin production has also been proposed as a likely factor in the significantly higher cancer rates in night workers. Melatonin, also known chemically as N-acetyl-5-methoxytryptamine, is a naturally occurring compound found in animals, plants and microbes. In animals, circulating levels of the hormone melatonin vary in a daily cycle, thereby allowing the entrainment of the circadian rhythms of several biological functions. A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. Melatonin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=73-31-4 (retrieved 2024-07-01) (CAS RN: 73-31-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Melatonin is a hormone made by the pineal gland that can activates melatonin receptor. Melatonin plays a role in sleep and possesses important antioxidative and anti-inflammatory properties[1][2][3]. Melatonin is a novel selective ATF-6 inhibitor and induces human hepatoma cell apoptosis through COX-2 downregulation[4]. Melatonin attenuates palmitic acid-induced (HY-N0830) mouse granulosa cells apoptosis via endoplasmic reticulum stress[5]. Melatonin is a hormone made by the pineal gland that can activates melatonin receptor. Melatonin plays a role in sleep and possesses important antioxidative and anti-inflammatory properties[1][2][3]. Melatonin is a novel selective ATF-6 inhibitor and induces human hepatoma cell apoptosis through COX-2 downregulation[4]. Melatonin attenuates palmitic acid-induced (HY-N0830) mouse granulosa cells apoptosis via endoplasmic reticulum stress[5].

Tacrolimus

C44H69NO12 (803.482)

Tacrolimus (also FK-506 or Fujimycin) is an immunosuppressive drug whose main use is after organ transplant to reduce the activity of the patients immune system and so the risk of organ rejection. It is also used in a topical preparation in the treatment of severe atopic dermatitis, severe refractory uveitis after bone marrow transplants, and the skin condition vitiligo. It was discovered in 1984 from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. Tacrolimus is chemically known as a macrolide. It reduces peptidyl-prolyl isomerase activity by binding to the immunophilin FKBP-12 (FK506 binding protein) creating a new complex. This FKBP12-FK506 complex interacts with and inhibits calcineurin thus inhibiting both T-lymphocyte signal transduction and IL-2 transcription. It is used in foods as emulsifier, stabiliser, thickener, gelling agent, formulation aid and firming agent; ice-cream stabiliser, used to improve the yield of curds in soft cheese, to increase the yield of doughs and baked products, as a binder and lubricant in sausages, and as thickener or viscosity control agent in beverages, salad dressings and relishes D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents > D016559 - Tacrolimus D004791 - Enzyme Inhibitors > D065095 - Calcineurin Inhibitors Tacrolimus (anhydrous) is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite. Tacrolimus (also FK-506 or Fujimycin) is an immunosuppressive drug whose main use is after organ transplant to reduce the activity of the patients immune system and so the risk of organ rejection. It is also used in a topical preparation in the treatment of severe atopic dermatitis, severe refractory uveitis after bone marrow transplants, and the skin condition vitiligo. It was discovered in 1984 from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. Tacrolimus is chemically known as a macrolide. It reduces peptidyl-prolyl isomerase activity by binding to the immunophilin FKBP-12 (FK506 binding protein) creating a new complex. This FKBP12-FK506 complex inhibits calcineurin which inhibits T-lymphocyte signal transduction and IL-2 transcription. Tacrolimus anhydrous is a Calcineurin Inhibitor Immunosuppressant. The mechanism of action of tacrolimus anhydrous is as a Calcineurin Inhibitor. Tacrolimus is a calcineurin inhibitor and potent immunosuppressive agent used largely as a means of prophylaxis against cellular rejection after transplantation. Tacrolimus therapy can be associated with mild serum enzyme elevations, and it has been linked to rare instances of clinically apparent cholestatic liver injury. Tacrolimus is a natural product found in Streptomyces clavuligerus, Streptomyces hygroscopicus, and other organisms with data available. Tacrolimus is a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent. Tacrolimus Anhydrous is anhydrous from of tacrolimus, a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent. A macrolide isolated from the culture broth of a strain of Streptomyces tsukubaensis that has strong immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation in vitro. D - Dermatologicals > D11 - Other dermatological preparations > D11A - Other dermatological preparations > D11AH - Agents for dermatitis, excluding corticosteroids L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AD - Calcineurin inhibitors C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C146638 - Calcineurin Inhibitor COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Guanosine

C10H13N5O5 (283.0917)

Guanosine (G), also known as 2-amino-inosine, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl sugar moiety. Guanosine consists of a guanine base attached to a ribose (ribofuranose) ring via a beta-N9-glycosidic bond. Guanosine is a white, crystalline powder with no odor and mild saline taste. It is very soluble in acetic acid, and slightly soluble in water, but insoluble in ethanol, diethyl ether, benzene, and chloroform. Guanosine exists in all living species, ranging from bacteria to plants to humans. High levels of guanosine can be found in clovers, coffee plants, and the pollen of pines. It has been detected, but not quantified in, several different foods, such as leeks, garlic, chicory roots, green bell peppers, and black-eyed peas. Guanosine plays an important role in various biochemical processes including the synthesis of nucleic acids such as RNA and intracellular signal transduction (cGMP). The antiviral drug acyclovir, often used in herpes treatment, and the anti-HIV drug abacavir, are both structurally similar to guanosine. Guanosine can be phosphorylated to become guanosine monophosphate (GMP), cyclic guanosine monophosphate (cGMP), guanosine diphosphate (GDP), and guanosine triphosphate (GTP). In humans, guanosine is involved in intracellular signalling through the adenosine receptors A1R and A2AR (PMID: 31847113). Evidence from rodent and cell models has shown a number of important neurotrophic and neuroprotective effects of guanosine. In particular, it is effective in preventing deleterious consequences of seizures, spinal cord injury, pain, mood disorders and aging-related diseases, such as ischemia, Parkinson‚Äôs and Alzheimer‚Äôs diseases (PMID: 27699087). Studies with rodent models of Parkinson‚Äôs disease have shown that guanosine decreases neuronal apoptotic cell death and increases dopaminergic neurons at substantia nigra pars compacta, accompanied by an improvement of motor symptoms in Parkinson‚Äôs disease (i.e. a reduction of bradykinesia). Guanosine promotes neurite arborization, outgrowth, proliferation and differentiation. Systemic administration of guanosine for eight weeks (8 mg/kg) has been shown to stimulate neuroprogenitors proliferation in the subventricular zone (SVZ) in a mouse model of Parkinsonism (PMID: 27699087). The effect of guanosine treatment is accompanied by an increased number of fibroblast growth factor (FGF-2)-positive cells which is an important regulator of neuroprogenitor/stem cell proliferation, survival and differentiation (PMID: 27699087). Guanosine prevents reactive oxygen species (ROS) generation and cell death in hippocampal slices subjected to the oxygen/glucose deprivation (PMID: 31847113). Guanosine is a purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a fundamental metabolite. It is a purines D-ribonucleoside and a member of guanosines. It is functionally related to a guanine. Guanosine is a nucleoside comprising guanine attached to a ribose (ribofuranose) ring via a β-N9-glycosidic bond. Guanosine can be phosphorylated to become GMP (guanosine monophosphate), cGMP (cyclic guanosine monophosphate), GDP (guanosine diphosphate) and GTP (guanosine triphosphate) which are factors in signal transduction pathways. Guanosine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Guanosine is a natural product found in Ulva australis, Allium chinense, and other organisms with data available. Guanosine is a purine nucleoside formed from a beta-N9-glycosidic bond between guanine and a ribose ring and is essential for metabolism. Guanosine is a metabolite found in or produced by Saccharomyces cerevisiae. A purine nucleoside that has guanine linked by its N9 nitrogen to the C1 carbon of ribose. It is a component of ribonucleic acid and its nucleotides play important roles in metabolism. (From Dorland, 28th ed) Guanosine is a nucleoside comprising guanine attached to a ribose (ribofuranose) ring via a beta-N9-glycosidic bond. Guanosine can be phosphorylated to become GMP (guanosine monophosphate), cGMP (cyclic guanosine monophosphate), GDP (guanosine diphosphate) and GTP (guanosine triphosphate). ; The nucleoside guanosine exert important neuroprotective and neuromodulator roles in the central nervous system, which may be related to inhibition of the glutamatergic neurotransmission activity. Guanosine is the specific extracellular guanine-based purines effector and indicate that its conversion occurs not only in the central nervous system but also peripherally. (PMID: 16325434); Guanosine is a nucleoside comprising guanine attached to a ribose (ribofuranose) ring via a ?-N9-glycosidic bond. Guanosine is found in many foods, some of which are elderberry, malus (crab apple), acerola, and arrowhead. A purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS [Spectral] Guanosine (exact mass = 283.09167) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) and Glutathione disulfide (exact mass = 612.15196) and AMP (exact mass = 347.06308) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] Guanosine (exact mass = 283.09167) and Guanine (exact mass = 151.04941) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Acquisition and generation of the data is financially supported in part by CREST/JST. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.125 CONFIDENCE standard compound; INTERNAL_ID 317 KEIO_ID G015; [MS2] KO008966 Annotation level-2 KEIO_ID G015 Guanosine (DL-Guanosine) is a purine nucleoside comprising guanine attached to a ribose (ribofuranose) ring via a β-N9-glycosidic bond. Guanosine possesses anti-HSV activity. Guanosine (DL-Guanosine) is a purine nucleoside comprising guanine attached to a ribose (ribofuranose) ring via a β-N9-glycosidic bond. Guanosine possesses anti-HSV activity. Guanosine (DL-Guanosine) is a purine nucleoside comprising guanine attached to a ribose (ribofuranose) ring via a β-N9-glycosidic bond. Guanosine possesses anti-HSV activity.

L-Leucine

C6H13NO2 (131.0946)

Leucine (Leu) or L-leucine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (‚ÄìNH2) and carboxyl (‚ÄìCOOH) functional groups, along with a side chain (R group) specific to each amino acid. L-leucine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Leucine is found in all organisms ranging from bacteria to plants to animals. It is classified as a non-polar, uncharged (at physiological pH) aliphatic amino acid. Leucine is essential in humans, meaning the body cannot synthesize it, and it must be obtained from the diet. Human dietary sources are foods that contain protein, such as meats, dairy products, soy products, beans and legumes. L-Leucine is a branched chain amino acid (BCAA). The BCAAs consist of leucine, valine and isoleucine (and occasionally threonine). BCAAs are essential amino acids whose carbon structure is marked by a branch point at the beta-carbon position. BCAAs are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. BCAAs have different metabolic routes, with valine going solely to carbohydrates (glucogenic), leucine solely to fats (ketogenic) and isoleucine being both a glucogenic and a ketogenic amino acid. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. The primary metabolic end products of leucine metabolism are acetyl-CoA and acetoacetate; consequently, it is one of the two exclusively ketogenic amino acids, with lysine being the other. Leucine is the most important ketogenic amino acid in humans. The vast majority of l-leucine metabolism is initially catalyzed by the branched-chain amino acid aminotransferase enzyme, producing alpha-ketoisocaproate (alpha-KIC). alpha-KIC is metabolized by the mitochondrial enzyme branched-chain alpha-ketoacid dehydrogenase, which converts it to isovaleryl-CoA. Isovaleryl-CoA is subsequently metabolized by the enzyme isovaleryl-CoA dehydrogenase and converted to beta-methylcrotonyl-CoA (MC-CoA), which is used in the synthesis of acetyl-CoA and other compounds. During biotin deficiency, HMB can be synthesized from MC-CoA via enoyl-CoA hydratase and an unknown thioesterase enzyme, which convert MC-CoA into HMB-CoA and HMB-CoA into HMB respectively. Leucine has the capacity to directly stimulate myofibrillar muscle protein synthesis (PMID 15051860). This effect of leucine arises results from its role as an activator of the mechanistic target of rapamycin (mTOR) (PMID 23551944) a serine-threonine protein kinase that regulates protein biosynthesis and cell growth. The activation of mTOR by leucine is mediated through Rag GTPases. Leucine, like other BCAAs, is associated with insulin resistance. In particular, higher levels of leucine are observed in the blood of diabetic mice, rats, and humans (PMID 25287287). BCAAs such as leucine have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. Persistently low leucine levels can result in decreased appetite, poor feeding, lethargy, poor growth, weight loss, skin rashes, hair loss, and desquamation. Many types of inborn errors of BCAA metabolism exist and these are marked by various abnormalities. The most common form is maple syrup urine disease, marked by a characteristic urinary odor. Other abnormalities are associated with a wide range of symptoms, such as mental retardation, ataxia, hypoglycemia, spinal muscle atrophy, rash, vomiting and excessive muscle movement. Most forms of BCAA metabolism errors are corrected by dietary res... L-leucine is the L-enantiomer of leucine. It has a role as a plant metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a leucine and a L-alpha-amino acid. It is a conjugate base of a L-leucinium. It is a conjugate acid of a L-leucinate. It is an enantiomer of a D-leucine. It is a tautomer of a L-leucine zwitterion. An essential branched-chain amino acid important for hemoglobin formation. L-Leucine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Leucine is one of nine essential amino acids in humans (provided by food), Leucine is important for protein synthesis and many metabolic functions. Leucine contributes to regulation of blood-sugar levels; growth and repair of muscle and bone tissue; growth hormone production; and wound healing. Leucine also prevents breakdown of muscle proteins after trauma or severe stress and may be beneficial for individuals with phenylketonuria. Leucine is available in many foods and deficiency is rare. (NCI04) Leucine (abbreviated as Leu or L)[2] is a branched-chain л±-amino acid with the chemical formulaHO2CCH(NH2)CH2CH(CH3)2. Leucine is classified as a hydrophobic amino acid due to its aliphatic isobutyl side chain. It is encoded by six codons (UUA, UUG, CUU, CUC, CUA, and CUG) and is a major component of the subunits in ferritin, astacin, and other buffer proteins. Leucine is an essential amino acid, meaning that the human body cannot synthesize it, and it therefore must be ingested. It is important for hemoglobin formation. An essential branched-chain amino acid important for hemoglobin formation. See also: Isoleucine; Leucine (component of) ... View More ... Dietary supplement, nutrient [DFC]. (±)-Leucine is found in many foods, some of which are green bell pepper, italian sweet red pepper, green zucchini, and red bell pepper. L-Leucine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=61-90-5 (retrieved 2024-07-01) (CAS RN: 61-90-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Leucine is an essential branched-chain amino acid (BCAA), which activates the mTOR signaling pathway[1]. L-Leucine is an essential branched-chain amino acid (BCAA), which activates the mTOR signaling pathway[1]. L-Leucine is an essential branched-chain amino acid (BCAA), which activates the mTOR signaling pathway[1]. L-Leucine is an essential branched-chain amino acid (BCAA), which activates the mTOR signaling pathway[1].

Genistein

C15H10O5 (270.0528)

Genistein is a 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen, a plant metabolite, a geroprotector and a human urinary metabolite. It is a conjugate acid of a genistein(1-). An isoflavonoid derived from soy products. It inhibits protein-tyrosine kinase and topoisomerase-II (DNA topoisomerases, type II) activity and is used as an antineoplastic and antitumor agent. Experimentally, it has been shown to induce G2 phase arrest in human and murine cell lines. Additionally, genistein has antihelmintic activity. It has been determined to be the active ingredient in Felmingia vestita, which is a plant traditionally used against worms. It has shown to be effective in the treatment of common liver fluke, pork trematode and poultry cestode. Further, genistein is a phytoestrogen which has selective estrogen receptor modulator properties. It has been investigated in clinical trials as an alternative to classical hormone therapy to help prevent cardiovascular disease in postmenopausal women. Natural sources of genistein include tofu, fava beans, soybeans, kudzu, and lupin. Genistein is a natural product found in Pterocarpus indicus, Ficus septica, and other organisms with data available. Genistein is a soy-derived isoflavone and phytoestrogen with antineoplastic activity. Genistein binds to and inhibits protein-tyrosine kinase, thereby disrupting signal transduction and inducing cell differentiation. This agent also inhibits topoisomerase-II, leading to DNA fragmentation and apoptosis, and induces G2/M cell cycle arrest. Genistein exhibits antioxidant, antiangiogenic, and immunosuppressive activities. (NCI04) Genistein is one of several known isoflavones. Isoflavones compounds, such as genistein and daidzein, are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. Genistein is a natural bioactive compound derived from legumes and has drawn because of its potentially beneficial effects on some human degenerative diseases. It has a weak estrogenic effect and is a well-known non-specific tyrosine kinase inhibitor at pharmacological doses. Epidemiological studies show that genistein intake is inversely associated with the risk of cardiovascular diseases. Data suggests a protective role of genistein in cardiovascular events. However, the mechanisms of the genistein action on vascular protective effects are unclear. Past extensive studies exploring its hypolipidemic effect resulted in contradictory data. Genistein also is a relatively poor antioxidant. However, genistein protects against pro-inflammatory factor-induced vascular endothelial barrier dysfunction and inhibits leukocyte-endothelium interaction, thereby modulating vascular inflammation, a major event in the pathogenesis of atherosclerosis. Genistein exerts a non-genomic action by targeting on important signaling molecules in vascular endothelial cells (ECs). Genistein rapidly activates endothelial nitric oxide synthase and production of nitric oxide in ECs. This genistein effect is novel since it is independent of its known effects, but mediated by the cyclic adenosine monophosphate/protein kinase A (cAMP/PKA) cascade. Genistein directly stimulates the plasma membrane-associated adenylate cyclases, leading to activation of the cAMP signaling pathway. In addition, genistein activates peroxisome proliferator-activated receptors, ligand-activated nuclear receptors important to normal vascular function. Furthermore, genistein reduces reactive oxygen species (ROS) by attenuating the expression of ROS-producing enzymes. These findings reveal the roles for genistein in the regulation of vascular function and provide a basis for further investigating its therapeutic potential f... Genistein is one of several known isoflavones. Isoflavones compounds, such as genistein and daidzein, are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. Genistein is a natural bioactive compound derived from legumes and has drawn because of its potentially beneficial effects on some human degenerative diseases. It has a weak estrogenic effect and is a well-known non-specific tyrosine kinase inhibitor at pharmacological doses. Epidemiological studies show that genistein intake is inversely associated with the risk of cardiovascular diseases. Data suggests a protective role of genistein in cardiovascular events. However, the mechanisms of the genistein action on vascular protective effects are unclear. Past extensive studies exploring its hypolipidemic effect resulted in contradictory data. Genistein also is a relatively poor antioxidant. However, genistein protects against pro-inflammatory factor-induced vascular endothelial barrier dysfunction and inhibits leukocyte-endothelium interaction, thereby modulating vascular inflammation, a major event in the pathogenesis of atherosclerosis. Genistein exerts a non-genomic action by targeting on important signaling molecules in vascular endothelial cells (ECs). Genistein rapidly activates endothelial nitric oxide synthase and production of nitric oxide in ECs. This genistein effect is novel since it is independent of its known effects, but mediated by the cyclic adenosine monophosphate/protein kinase A (cAMP/PKA) cascade. Genistein directly stimulates the plasma membrane-associated adenylate cyclases, leading to activation of the cAMP signaling pathway. In addition, genistein activates peroxisome proliferator-activated receptors, ligand-activated nuclear receptors important to normal vascular function. Furthermore, genistein reduces reactive oxygen species (ROS) by attenuating the expression of ROS-producing enzymes. These findings reveal the roles for genistein in the regulation of vascular function and provide a basis for further investigating its therapeutic potential for inflammatory-related vascular disease. (PMID:17979711). Genistein is a biomarker for the consumption of soy beans and other soy products. Genistein is a phenolic compound belonging to the isoflavonoid group. Isoflavonoids are found mainly in soybean. Genistein and daidzein (an other isoflavonoid) represent the major phytochemicals found in this plant. Health benefits (e.g. reduced risk for certain cancers and diseases of old age) associated to soya products consumption have been observed in East Asian populations and several epidemiological studies. This association has been linked to the action of isoflavonoids. With a chemical structure similar to the hormone 17-b-estradiol, soy isoflavones are able to interact with the estrogen receptor. They also possess numerous biological activities. (PMID: 15540649). Genistein is a biomarker for the consumption of soy beans and other soy products. A 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4. It is a phytoestrogenic isoflavone with antioxidant properties. C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C1967 - Tyrosine Kinase Inhibitor C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors D020011 - Protective Agents > D016588 - Anticarcinogenic Agents C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5085; ORIGINAL_PRECURSOR_SCAN_NO 5082 CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8554; ORIGINAL_PRECURSOR_SCAN_NO 8550 CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5097; ORIGINAL_PRECURSOR_SCAN_NO 5094 ORIGINAL_ACQUISITION_NO 5097; CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_PRECURSOR_SCAN_NO 5094 CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5104; ORIGINAL_PRECURSOR_SCAN_NO 5099 CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8558; ORIGINAL_PRECURSOR_SCAN_NO 8556 CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5082; ORIGINAL_PRECURSOR_SCAN_NO 5079 CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8540; ORIGINAL_PRECURSOR_SCAN_NO 8539 CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8556; ORIGINAL_PRECURSOR_SCAN_NO 8554 CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8561; ORIGINAL_PRECURSOR_SCAN_NO 8559 CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5096; ORIGINAL_PRECURSOR_SCAN_NO 5093 CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8572; ORIGINAL_PRECURSOR_SCAN_NO 8570 CONFIDENCE standard compound; INTERNAL_ID 765; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5090; ORIGINAL_PRECURSOR_SCAN_NO 5089 CONFIDENCE Reference Standard (Level 1); NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk) CONFIDENCE standard compound; EAWAG_UCHEM_ID 3265 IPB_RECORD: 441; CONFIDENCE confident structure CONFIDENCE standard compound; INTERNAL_ID 4238 CONFIDENCE standard compound; INTERNAL_ID 8827 CONFIDENCE standard compound; INTERNAL_ID 2419 CONFIDENCE standard compound; INTERNAL_ID 4162 CONFIDENCE standard compound; INTERNAL_ID 176 Genistein, a soy isoflavone, is a multiple tyrosine kinases (e.g., EGFR) inhibitor which acts as a chemotherapeutic agent against different types of cancer, mainly by altering apoptosis, the cell cycle, and angiogenesis and inhibiting metastasis. Genistein, a soy isoflavone, is a multiple tyrosine kinases (e.g., EGFR) inhibitor which acts as a chemotherapeutic agent against different types of cancer, mainly by altering apoptosis, the cell cycle, and angiogenesis and inhibiting metastasis.

Taurine

C2H7NO3S (125.0147)

Essential nutrient obtained from diet and by in vivo synthysis from methionine and cysteine. Present in meats, fish, legumes, human milk, molluscs and other foods. Dietary supplement, e.g. in Red Bull drink. Taurine is a sulfur amino acid like methionine, cystine, cysteine and homocysteine. It is a lesser-known amino acid because it is not incorporated into the structural building blocks of protein. Yet taurine is an essential amino acid in pre-term and newborn infants of humans and many other species. Adults can synthesize their own taurine, yet are probably dependent in part on dietary taurine. Taurine is abundant in the brain, heart, breast, gallbladder and kidney and has important roles in health and disease in these organs. Taurine has many diverse biological functions serving as a neurotransmitter in the brain, a stabilizer of cell membranes and a facilitator in the transport of ions such as sodium, potassium, calcium and magnesium. Taurine is highly concentrated in animal and fish protein, which are good sources of dietary taurine. It can be synthesized by the body from cysteine when vitamin B6 is present. Deficiency of taurine occurs in premature infants and neonates fed formula milk, and in various disease states. Inborn errors of taurine metabolism have been described. OMIM 168605, an unusual neuropsychiatric disorder inherited in an autosomal dominant fashion through 3 generations of a family. Symptoms began late in the fifth decade in 6 affected persons and death occurred after 4 to 6 years. The earliest and most prominent symptom was mental depression not responsive to antidepressant drugs or electroconvulsive therapy. Sleep disturbances, exhaustion and marked weight loss were features. Parkinsonism developed later, and respiratory failure occurred terminally. OMIM 145350 describes congestive cardiomyopathy and markedly elevated urinary taurine levels (about 5 times normal). Other family members had late or holosystolic mitral valve prolapse and elevated urinary taurine values (about 2.5 times normal). In 2 with mitral valve prolapse, congestive cardiomyopathy eventually developed while the amounts of urinary taurine doubled. Taurine, after GABA, is the second most important inhibitory neurotransmitter in the brain. Its inhibitory effect is one source of taurines anticonvulsant and antianxiety properties. It also lowers glutamic acid in the brain, and preliminary clinical trials suggest taurine may be useful in some forms of epilepsy. Taurine in the brain is usually associated with zinc or manganese. The amino acids alanine and glutamic acid, as well as pantothenic acid, inhibit taurine metabolism while vitamins A and B6, zinc and manganese help build taurine. Cysteine and B6 are the nutrients most directly involved in taurine synthesis. Taurine levels have been found to decrease significantly in many depressed patients. One reason that the findings are not entirely clear is because taurine is often elevated in the blood of epileptics who need it. It is often difficult to distinguish compensatory changes in human biochemistry from true metabolic or deficiency disease. Low levels of taurine are found in retinitis pigmentosa. Taurine deficiency in experimental animals produces degeneration of light-sensitive cells. Therapeutic applications of taurine to eye disease are likely to be forthcoming. Taurine has many important metabolic roles. Supplements can stimulate prolactin and insulin release. The parathyroid gland makes a peptide hormone called glutataurine (glutamic acid-taurine), which further demonstrates taurines role in endocrinology. Taurine increases bilirubin and cholesterol excretion in bile, critical to normal gallbladder function. It seems to inhibit the effect of morphine and potentiates the effects of opiate antagonists. Low plasma taurine levels have been found in a variety of conditions, i.e., depression, hypertension, hypothyroidism, gout, institutionalized patients, infertility, obesity, kidney fa... Taurine is a sulfur amino acid like methionine, cystine, cysteine, and homocysteine. It is a lesser-known amino acid because it is not incorporated into the structural building blocks of protein. Yet taurine is an essential amino acid in pre-term and newborn infants of humans and many other species. Adults can synthesize their own taurine, yet are probably dependent, in part, on dietary taurine. Taurine is abundant in the brain, heart, breast, gallbladder, and kidney and has important roles in health and disease in these organs. Taurine has many diverse biological functions including serving as a neurotransmitter in the brain, a stabilizer of cell membranes, and a facilitator in the transport of ions such as sodium, potassium, calcium, and magnesium. Taurine is highly concentrated in animal and fish protein, which are good sources of dietary taurine. It can be synthesized by the body from cysteine when vitamin B6 is present. Deficiency of taurine occurs in premature infants, neonates fed formula milk, and various disease states. Several inborn errors of taurine metabolism have been described. Perry syndrome is an unusual neuropsychiatric disorder inherited in an autosomal dominant fashion through three generations of a family. Symptoms began late in the fifth decade in 6 affected persons and death occurred after 4 to 6 years. The earliest and most prominent symptom was mental depression that was not responsive to antidepressant drugs or electroconvulsive therapy. Sleep disturbances, exhaustion, and marked weight loss were features. Parkinsonism developed later, and respiratory failure occurred terminally (OMIM: 168605). Hypertaurinuric cardiomyopathy describes congestive cardiomyopathy and markedly elevated urinary taurine levels (about 5 times normal). Other family members had late or holosystolic mitral valve prolapse and elevated urinary taurine values (about 2.5 times normal). In two with mitral valve prolapse, congestive cardiomyopathy eventually developed while the amounts of urinary taurine doubled (OMIM: 145350). Taurine, after GABA, is the second most important inhibitory neurotransmitter in the brain. Its inhibitory effect is one source of taurines anticonvulsant and antianxiety properties. It also lowers glutamic acid in the brain, and preliminary clinical trials suggest taurine may be useful in some forms of epilepsy. Taurine in the brain is usually associated with zinc or manganese. The amino acids alanine and glutamic acid, as well as pantothenic acid, inhibit taurine metabolism while vitamins A and B6, zinc, and manganese help build taurine. Cysteine and B6 are the nutrients most directly involved in taurine synthesis. Taurine levels have been found to decrease significantly in many depressed patients. One reason that the findings are not entirely clear is that taurine is often elevated in the blood of epileptics who need it. It is often difficult to distinguish compensatory changes in human biochemistry from true metabolic or deficiency disease. Low levels of taurine are found in retinitis pigmentosa. Taurine deficiency in experimental animals produces degeneration of light-sensitive cells. Therapeutic applications of taurine to eye disease are likely to be forthcoming. Taurine has many important metabolic roles. Supplements can stimulate prolactin and insulin release. The parathyroid gland makes a peptide hormone called glutataurine (glutamic acid-taurine), which further demonstrates taurines role in endocrinology. Taurine increases bilirubin and cholesterol excretion in bile, critical to normal gallbladder function. It seems to inhibit the effect of morphine and potentiates the effects of opiate antagonists. Low plasma taurine levels have been found in a variety of conditions, i.e. depression, hypertension, hypothyroidism, gout, institutionalized patients, infertility, obesity, kidney failure, and others (http://www.dcnutrition.com/AminoAcids/). Moreover, taurine is found to be associated with maple syrup uri... Large white crystals or white powder. Taurine is an amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. It has a role as a human metabolite, an antioxidant, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a glycine receptor agonist, a nutrient and a radical scavenger. It is a conjugate acid of a 2-aminoethanesulfonate. It is a tautomer of a taurine zwitterion. Taurine, whose chemical name is 2-aminoethanesulfonic acid, is one of the most abundant amino acids in several organs. It plays important role in essential biological processes. This conditional amino acid can be either be manufactured by the body or obtained in the diet mainly by the consumption of fish and meat. The supplements containing taurine were FDA approved by 1984 and they are hypertonic injections composed by cristalline amino acids. Taurine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). A conditionally essential nutrient, important during mammalian development. It is present in milk but is isolated mostly from ox bile and strongly conjugates bile acids. See also: ... View More ... An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. [Spectral] Taurine (exact mass = 125.01466) and L-Threonine (exact mass = 119.05824) and 4-Hydroxy-L-proline (exact mass = 131.05824) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] Taurine (exact mass = 125.01466) and L-Glutamate (exact mass = 147.05316) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Taurine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=107-35-7 (retrieved 2024-06-29) (CAS RN: 107-35-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Taurine, a sulphur-containing amino acid and an organic osmolyte involved in cell volume regulation, provides a substrate for the formation of bile salts, and plays a role in the modulation of intracellular free calcium concentration. Taurine has the ability to activate autophagy in adipocytes[1][2][3]. Taurine, a sulphur-containing amino acid and an organic osmolyte involved in cell volume regulation, provides a substrate for the formation of bile salts, and plays a role in the modulation of intracellular free calcium concentration. Taurine has the ability to activate autophagy in adipocytes[1][2][3].

Salicin

C13H18O7 (286.1052)

Salicin, also known as salicoside or delta-salicin, is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a prodrug, an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is an aryl beta-D-glucoside, an aromatic primary alcohol and a member of benzyl alcohols. It derives from a salicyl alcohol. Salicin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Salicin exists in all living organisms, ranging from bacteria to humans. Salicin is a bitter tasting compound. Salicin is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a prodrug, an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is an aryl beta-D-glucoside, an aromatic primary alcohol and a member of benzyl alcohols. It is functionally related to a salicyl alcohol. Salicin is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Salicin is a natural product found in Salix candida, Populus tremula, and other organisms with data available. Salicin is an alcoholic β-glycoside that contains D-glucose. Salicin is an anti-inflammatory agent that is produced from willow bark. Salicin is closely related in chemical make-up to aspirin and has a very similar action in the human body. When consumed by humans, Salicin is metabolized into salicylic acid. [HMDB] An aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors Salicin is a natural COX inhibitor. Salicin is a natural COX inhibitor.

(-)-Gossypol

C30H30O8 (518.1941)

Gossypol has been used in trials studying the treatment of Non-small Cell Lung Cancer. (-)-Gossypol or (R)-Gossypol, is the R-isomer of [Gossypol]. Gossypol is a natural product found in Malva pseudolavatera, Hibiscus syriacus, and other organisms with data available. Gossypol is an orally-active polyphenolic aldehyde with potential antineoplastic activity. Derived primarily from unrefined cottonseed oil, gossypol induces cell cycle arrest at the G0/G1 phase, thereby inhibiting DNA replication and inducing apoptosis. This agent also inhibits cell-signaling enzymes, resulting in inhibition of cell growth, and may act as a male contraceptive. (-)-Gossypol is found in fats and oils. (-)-Gossypol is a constituent of Gossypium hirsutum (cotton).(-)-gossypol has been shown to exhibit anti-tumor, anti-cancer and anti-proliferative functions (A7832, A7833, A7834). A dimeric sesquiterpene found in cottonseed (GOSSYPIUM). The (-) isomer is active as a male contraceptive (CONTRACEPTIVE AGENTS, MALE) whereas toxic symptoms are associated with the (+) isomer. Gossypol, also known as gossypol, (+)-isomer or (-)-gossypol, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Thus, gossypol is considered to be an isoprenoid lipid molecule. Gossypol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Gossypol can be found in cottonseed, okra, soy bean, and sunflower, which makes gossypol a potential biomarker for the consumption of these food products. Gossypol is a non-carcinogenic (not listed by IARC) potentially toxic compound. Among other things, it has been tested as a male oral contraceptive in China. In addition to its putative contraceptive properties, gossypol has also long been known to possess antimalarial properties. Other researchers are investigating the anticancer properties of gossypol . Gossypol may cause apoptosis via the regulation of Bax and Bcl-2 proteins. It is also an inhibitor of calcineurin and protein kinases C, and has been shown to bind calmodulin (L1239) (T3DB). C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C61074 - Serine/Threonine Kinase Inhibitor (-)-Gossypol is found in fats and oils. (-)-Gossypol is a constituent of Gossypium hirsutum (cotton) D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product C1907 - Drug, Natural Product Gossypol binds to Bcl-xL protein and Bcl-2 protein with Kis of 0.5-0.6 μM and 0.2-0.3 mM, respectively. Gossypol binds to Bcl-xL protein and Bcl-2 protein with Kis of 0.5-0.6 μM and 0.2-0.3 mM, respectively.

Forskolin

C22H34O7 (410.2304)

Forskolin is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as a plant metabolite, an anti-HIV agent, a protein kinase A agonist, an adenylate cyclase agonist, an antihypertensive agent and a platelet aggregation inhibitor. It is a labdane diterpenoid, an acetate ester, an organic heterotricyclic compound, a triol, a cyclic ketone and a tertiary alpha-hydroxy ketone. Potent activator of the adenylate cyclase system and the biosynthesis of cyclic AMP. From the plant Coleus forskohlii. Has antihypertensive, positive inotropic, platelet aggregation inhibitory, and smooth muscle relaxant activities; also lowers intraocular pressure and promotes release of hormones from the pituitary gland. Forskolin is a natural product found in Plectranthus, Plectranthus barbatus, and Apis cerana with data available. Potent activator of the adenylate cyclase system and the biosynthesis of cyclic AMP. From the plant Coleus forskohlii. Has antihypertensive, positive ionotropic, platelet aggregation inhibitory, and smooth muscle relaxant activities; also lowers intraocular pressure and promotes release of hormones from the pituitary gland. Potent activator of the adenylate cyclase system and the biosynthesis of cyclic AMP. From the plant Coleus forskohlii. Has antihypertensive, positive inotropic, platelet aggregation inhibitory, and smooth muscle relaxant activities; also lowers intraocular pressure and promotes release of hormones from the pituitary gland. D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents A labdane diterpenoid isolated from the Indian Coleus plant. D020011 - Protective Agents > D002316 - Cardiotonic Agents C78274 - Agent Affecting Cardiovascular System D007155 - Immunologic Factors CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4753; ORIGINAL_PRECURSOR_SCAN_NO 4752 CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4747; ORIGINAL_PRECURSOR_SCAN_NO 4745 CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4785; ORIGINAL_PRECURSOR_SCAN_NO 4783 CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4767; ORIGINAL_PRECURSOR_SCAN_NO 4766 CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4849; ORIGINAL_PRECURSOR_SCAN_NO 4847 CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4753; ORIGINAL_PRECURSOR_SCAN_NO 4748 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.202 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.164 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.188 [Raw Data] CB247_Forskolin_neg_30eV_000046.txt [Raw Data] CB247_Forskolin_neg_40eV_000046.txt [Raw Data] CB247_Forskolin_neg_10eV_000046.txt [Raw Data] CB247_Forskolin_neg_20eV_000046.txt Forskolin (Coleonol) is a potent adenylate cyclase activator with an IC50 of 41 nM and an EC50 of 0.5 μM for type I adenylyl cyclase[1]. Forskolin is also an inducer of intracellular cAMP formation[2]. Forskolin induces differentiation of various cell types and activates pregnane X receptor (PXR) and FXR[3]. Forskolin exerts a inotropic effect on the heart, and has platelet antiaggregatory and antihypertensive actions. Forskolin also induces autophagy[4][5].

L-Glutamic acid

C5H9NO4 (147.0532)

Glutamic acid (Glu), also known as L-glutamic acid or as glutamate, the name of its anion, is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (‚ÄìNH2) and carboxyl (‚ÄìCOOH) functional groups, along with a side chain (R group) specific to each amino acid. L-glutamic acid is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Glutamic acid is found in all organisms ranging from bacteria to plants to animals. It is classified as an acidic, charged (at physiological pH), aliphatic amino acid. In humans it is a non-essential amino acid and can be synthesized via alanine or aspartic acid via alpha-ketoglutarate and the action of various transaminases. Glutamate also plays an important role in the bodys disposal of excess or waste nitrogen. Glutamate undergoes deamination, an oxidative reaction catalysed by glutamate dehydrogenase leading to alpha-ketoglutarate. In many respects glutamate is a key molecule in cellular metabolism. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: Damage to mitochondria from excessively high intracellular Ca2+. Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimers disease. Glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization (http://en.wikipedia.org/wiki/Glutamic_acid). Glutamate was discovered in 1866 when it was extracted from wheat gluten (from where it got its name. Glutamate has an important role as a food additive and food flavoring agent. In 1908, Japanese researcher Kikunae Ikeda identified brown crystals left behind after the evaporation of a large amount of kombu broth (a Japanese soup) as glutamic acid. These crystals, when tasted, reproduced a salty, savory flavor detected in many foods, most especially in seaweed. Professor Ikeda termed this flavor umami. He then patented a method of mass-producing a crystalline salt of glutamic acid, monosodium glutamate. L-glutamic acid is an optically active form of glutamic acid having L-configuration. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a mouse metabolite, a ferroptosis inducer and a neurotransmitter. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamic acid and a L-alpha-amino acid. It is a conjugate acid of a L-glutamate(1-). It is an enantiomer of a D-glutamic acid. A peptide that is a homopolymer of glutamic acid. L-Glutamic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serves as metabolic fuel or other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: * Damage to mitochondria from excessively high intracellular Ca2+. * Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimers disease. glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization. A non-essential amino acid naturally occurring in the L-form. Glutamic acid is the most common excitatory neurotransmitter in the CENTRAL NERVOUS SYSTEM. See also: Monosodium Glutamate (active moiety of); Glatiramer Acetate (monomer of); Glatiramer (monomer of) ... View More ... obtained from acid hydrolysis of proteins. Since 1965 the industrial source of glutamic acid for MSG production has been bacterial fermentation of carbohydrate sources such as molasses and corn starch hydrolysate in the presence of a nitrogen source such as ammonium salts or urea. Annual production approx. 350000t worldwide in 1988. Seasoning additive in food manuf. (as Na, K and NH4 salts). Dietary supplement, nutrient Glutamic acid (symbol Glu or E;[4] the anionic form is known as glutamate) is an α-amino acid that is used by almost all living beings in the biosynthesis of proteins. It is a non-essential nutrient for humans, meaning that the human body can synthesize enough for its use. It is also the most abundant excitatory neurotransmitter in the vertebrate nervous system. It serves as the precursor for the synthesis of the inhibitory gamma-aminobutyric acid (GABA) in GABAergic neurons. Its molecular formula is C 5H 9NO 4. Glutamic acid exists in two optically isomeric forms; the dextrorotatory l-form is usually obtained by hydrolysis of gluten or from the waste waters of beet-sugar manufacture or by fermentation.[5][full citation needed] Its molecular structure could be idealized as HOOC−CH(NH 2)−(CH 2)2−COOH, with two carboxyl groups −COOH and one amino group −NH 2. However, in the solid state and mildly acidic water solutions, the molecule assumes an electrically neutral zwitterion structure −OOC−CH(NH+ 3)−(CH 2)2−COOH. It is encoded by the codons GAA or GAG. The acid can lose one proton from its second carboxyl group to form the conjugate base, the singly-negative anion glutamate −OOC−CH(NH+ 3)−(CH 2)2−COO−. This form of the compound is prevalent in neutral solutions. The glutamate neurotransmitter plays the principal role in neural activation.[6] This anion creates the savory umami flavor of foods and is found in glutamate flavorings such as MSG. In Europe, it is classified as food additive E620. In highly alkaline solutions the doubly negative anion −OOC−CH(NH 2)−(CH 2)2−COO− prevails. The radical corresponding to glutamate is called glutamyl. The one-letter symbol E for glutamate was assigned in alphabetical sequence to D for aspartate, being larger by one methylene –CH2– group.[7] DL-Glutamic acid is the conjugate acid of Glutamic acid, which acts as a fundamental metabolite. Comparing with the second phase of polymorphs α and β L-Glutamic acid, DL-Glutamic acid presents better stability[1]. DL-Glutamic acid is the conjugate acid of Glutamic acid, which acts as a fundamental metabolite. Comparing with the second phase of polymorphs α and β L-Glutamic acid, DL-Glutamic acid presents better stability[1]. L-Glutamic acid acts as an excitatory transmitter and an agonist at all subtypes of glutamate receptors (metabotropic, kainate, NMDA, and AMPA). L-Glutamic acid shows a direct activating effect on the release of DA from dopaminergic terminals. L-Glutamic acid is an excitatory amino acid neurotransmitter that acts as an agonist for all subtypes of glutamate receptors (metabolic rhodophylline, NMDA, and AMPA). L-Glutamic acid has an agonist effect on the release of DA from dopaminergic nerve endings. L-Glutamic acid can be used in the study of neurological diseases[1][2][3][4][5]. L-Glutamic acid acts as an excitatory transmitter and an agonist at all subtypes of glutamate receptors (metabotropic, kainate, NMDA, and AMPA). L-Glutamic acid shows a direct activating effect on the release of DA from dopaminergic terminals.

Cytidine

C9H13N3O5 (243.0855)

Cytidine is a nucleoside that is composed of the base cytosine linked to the five-carbon sugar D-ribose. Cytidine is a pyrimidine that besides being incorporated into nucleic acids, can serve as a substrate for the salvage pathway of pyrimidine nucleotide synthesis. It is a precursor of cytidine triphosphate (CTP) needed in the phosphatidylcholine (PC) and phosphatidylethanolamine (PE) biosynthetic pathways. These variations probably reflect the species differences in cytidine deaminase, the enzyme that converts cytidine to uridine in the body. The transport of cytidine into the brains extracellular fluid, and then into neurons and glia, are essential prerequisites for cytidine to be utilized in the brain. An efficient mechanism mediating the brain uptake of circulating cytidine has not yet been demonstrated. The biosynthesis of PC, the most abundant phosphatide in the brain, via the Kennedy pathway requires phosphocholine and cytidine triphosphate (CTP), a cytidine nucleotide involved in the rate-limiting step. The enzyme that converts CTP to endogenous CDP-choline (CTP:phosphocholine cytidylyltransferase) is unsaturated at physiological brain CTP levels. APOBEC is a family of enzymes that has been discovered with the ability to deaminate cytidines on RNA or DNA. The human apolipoprotein B mRNA-editing enzyme, catalytic polypeptide-like 3G protein (APOBEC3G, or hA3G), provides cells with an intracellular antiretroviral activity that is associated with the hypermutation of viral DNA through cytidine deamination. Indeed, hA3G belongs to a family of vertebrate proteins that contains one or two copies of a signature sequence motif unique to cytidine deaminases (CTDAs) (PMID: 16769123, 15780864, 16720547). Cytidine is a nucleoside that is composed of the base cytosine linked to the five-carbon sugar D-ribose. Cytidine is a pyrimidine that besides being incorporated into nucleic acids, can serve as substrate for the salvage pathway of pyrimidine nucleotide synthesis; as precursor of the cytidine triphosphate (CTP) needed in the phosphatidylcholine (PC) and phosphatidylethanolamine (PE) biosynthetic pathway. These variations probably reflect the species differences in cytidine deaminase, the enzyme that converts cytidine to uridine in the body. The transports of cytidine into the brains extracellular fluid, and then into neurons and glia, are essential prerequisites for cytidine to be utilized in brain. An efficient mechanism mediating the brain uptake of circulating cytidine has not yet been demonstrated. The biosynthesis of PC, the most abundant phosphatide in the brain, via the Kennedy pathway requires phosphocholine and cytidine triphosphate (CTP), a cytidine nucleotide, which is involved in the rate-limiting step. The enzyme that converts CTP to endogenous CDP-choline (CTP: phosphocholine cytidylyltransferase) is unsaturated at physiological brain CTP levels. Cytidine is a white crystalline powder. (NTP, 1992) Cytidine is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a cytosine. Cytidine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Cytidine is a natural product found in Fritillaria thunbergii, Castanopsis fissa, and other organisms with data available. Cytidine is a pyrimidine nucleoside comprised of a cytosine bound to ribose via a beta-N1-glycosidic bond. Cytidine is a precursor for uridine. Both cytidine and uridine are utilized in RNA synthesis. Cytidine is a metabolite found in or produced by Saccharomyces cerevisiae. A pyrimidine nucleoside that is composed of the base CYTOSINE linked to the five-carbon sugar D-RIBOSE. A pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. [Spectral] Cytidine (exact mass = 243.08552) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) and NAD+ (exact mass = 663.10912) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] Cytidine (exact mass = 243.08552) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] Cytidine (exact mass = 243.08552) and S-Adenosyl-L-homocysteine (exact mass = 384.12159) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Cytidine is a pyrimidine nucleoside and acts as a component of RNA. Cytidine is a precursor of uridine. Cytidine controls neuronal-glial glutamate cycling, affecting cerebral phospholipid metabolism, catecholamine synthesis, and mitochondrial function[1][2][3]. Cytidine is a pyrimidine nucleoside and acts as a component of RNA. Cytidine is a precursor of uridine. Cytidine controls neuronal-glial glutamate cycling, affecting cerebral phospholipid metabolism, catecholamine synthesis, and mitochondrial function[1][2][3]. Cytidine is a pyrimidine nucleoside and acts as a component of RNA. Cytidine is a precursor of uridine. Cytidine controls neuronal-glial glutamate cycling, affecting cerebral phospholipid metabolism, catecholamine synthesis, and mitochondrial function[1][2][3].

Glycyrrhetinic acid

C30H46O4 (470.3396)

Glycyrrhetinic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30. It has a role as an immunomodulator and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It is a conjugate acid of a glycyrrhetinate. It derives from a hydride of an oleanane. Enoxolone (glycyrrhetic acid) has been investigated for the basic science of Apparent Mineralocorticoid Excess (AME). Enoxolone is a natural product found in Glycyrrhiza, Echinopora lamellosa, and other organisms with data available. Enoxolone is a pentacyclic triterpenoid aglycone metabolite of glycyrrhizin, which is a product of the plant Glycyrrhiza glabra (licorice), with potential expectorant, and gastrokinetic activities. After administration, enoxolone inhibits the metabolism of prostaglandins by both 15-hydroxyprostaglandin dehydrogenase [NAD(+)] and prostaglandin reductase 2. Therefore, this agent potentiates the activity of prostaglandin E2 and F2alpha, which inhibits gastric secretion while stimulating pancreatic secretion and the secretion of intestinal and respiratory mucus, leading to increased intestinal motility and antitussive effects. Additionally, this agent inhibits 11 beta-hydroxysteroid dehydrogenase and other enzymes involved in the conversion of cortisol to cortisone in the kidneys. An oleanolic acid from GLYCYRRHIZA that has some antiallergic, antibacterial, and antiviral properties. It is used topically for allergic or infectious skin inflammation and orally for its aldosterone effects in electrolyte regulation. See also: Glycyrrhizin (is active moiety of); Glycyrrhiza Glabra (part of). Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was first obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (PMID:32106571). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity. 18α-Glycyrrhetinic acid, a diet-derived compound, is an inhibitor of NF-kB and an activator of proteasome, which serves as pro-longevity and anti-aggregation factor in a multicellular organism. 18α-Glycyrrhetinic acid induces apoptosis[1][2]. 18α-Glycyrrhetinic acid, a diet-derived compound, is an inhibitor of NF-kB and an activator of proteasome, which serves as pro-longevity and anti-aggregation factor in a multicellular organism. 18α-Glycyrrhetinic acid induces apoptosis[1][2]. 18β-Glycyrrhetinic acid is the major bioactive component of Glycyrrhiza uralensis and possesses anti-ulcerative, anti-inflammatory and antiproliferative properties. 18β-Glycyrrhetinic acid is the major bioactive component of Glycyrrhiza uralensis and possesses anti-ulcerative, anti-inflammatory and antiproliferative properties.

Phorbol

C20H28O6 (364.1886)

Phorbol is a white solid. (NTP, 1992) Phorbol is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a tigliane. Phorbol is a natural product found in Euphorbia tirucalli, Croton tiglium, and Rehmannia glutinosa with data available. Phorbol is a natural, plant-derived organic compound. It is a member of the tigliane family of diterpenes. Phorbol was first isolated in 1934 as the hydrolysis product of croton oil, which is derived from the seeds of the purging croton, Croton tiglium. The structure of phorbol was determined in 1967. It is very soluble in most polar organic solvents, as well as in water. Phorbol is a highly toxic diterpene, whose esters have important biological properties. Phorbol is a highly toxic diterpene, whose esters have important biological properties.

Menthol

C10H20O (156.1514)

D,l-menthol is a white crystalline solid with a peppermint odor and taste. (NTP, 1992) (-)-menthol is a p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. It has a role as an antipruritic drug, an antitussive and an antispasmodic drug. It is an enantiomer of a (+)-menthol. Menthol is a covalent organic compound made synthetically or obtained from peppermint or other mint oils. Forming clear or white waxy, crystalline substance, menthol is typically solid at room temperature. (-)-Menthol is the naturally-occurring and main form of menthol, and is assigned the (1R,2S,5R) configuration. Menthol mediates anesthetic properties and anti-irritating properties locally, thus it is widely used to relieve minor throat irritations. l-Menthol is a natural product found in Punica granatum, Mentha arvensis, and other organisms with data available. Levomenthol is a levo isomer of menthol, an organic compound made synthetically or obtained from peppermint or mint oils with flavoring and local anesthetic properties. When added to pharmaceuticals and foods, menthol functions as a fortifier for peppermint flavors. It also has a counterirritant effect on skin and mucous membranes, thereby producing a local analgesic or anesthetic effect. Menthol is an alcohol produced from mint oils or prepared synthetically. Menthol is a covalent organic compound made synthetically or obtained from peppermint or other mint oils. It is a waxy, crystalline substance, clear or white in color, which is solid at room temperature and melts slightly above. The main form of menthol occurring in nature is (-)-menthol, which is assigned the (1R,2S,5R) configuration. Menthol has local anesthetic and counterirritant qualities, and it is widely used to relieve minor throat irritation. Menthol is an alcohol produced from mint oils or prepared synthetically. Menthol is a covalent organic compound made synthetically or obtained from peppermint or other mint oils. It is a waxy, crystalline substance, clear or white in color, which is solid at room temperature and melts slightly above. The main form of menthol occurring in nature is (-)-menthol, which is assigned the (1R,2S,5R) configuration. Menthol has local anesthetic and counterirritant qualities, and it is widely used to relieve minor throat irritation. Present in large amts. in peppermint oil (Mentha piperita), also in other Mentha subspecies. It is used in confectionery and perfumery. Flavouring agent A p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent D003879 - Dermatologic Agents > D000982 - Antipruritics (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1].

Theophylline

C7H8N4O2 (180.0647)

Theophylline is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992) Theophylline is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a vasodilator agent, a bronchodilator agent, a muscle relaxant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an anti-asthmatic drug, an anti-inflammatory agent, an immunomodulator, an adenosine receptor antagonist, a drug metabolite, a fungal metabolite and a human blood serum metabolite. A methylxanthine derivative from tea with diuretic, smooth muscle relaxant, bronchial dilation, cardiac and central nervous system stimulant activities. Mechanistically, theophylline acts as a phosphodiesterase inhibitor, adenosine receptor blocker, and histone deacetylase activator. Theophylline is marketed under several brand names such as Uniphyl and Theochron, and it is indicated mainly for asthma, bronchospasm, and COPD. Theophylline anhydrous is a Methylxanthine. Theophylline is an orally administered xanthine derivative that induces relaxation of smooth muscle in the bronchial tree causing bronchodilation. Theophylline is widely used in therapy of asthma and is not believed to cause liver injury. Theophylline is a natural product found in Theobroma grandiflorum, Coffea arabica, and other organisms with data available. Theophylline is a natural alkaloid derivative of xanthine isolated from the plants Camellia sinensis and Coffea arabica. Theophylline appears to inhibit phosphodiesterase and prostaglandin production, regulate calcium flux and intracellular calcium distribution, and antagonize adenosine. Physiologically, this agent relaxes bronchial smooth muscle, produces vasodilation (except in cerebral vessels), stimulates the CNS, stimulates cardiac muscle, induces diuresis, and increases gastric acid secretion; it may also suppress inflammation and improve contractility of the diaphragm. (NCI04) A methylxanthine derivative from tea with diuretic, smooth muscle relaxant, bronchial dilation, cardiac and central nervous system stimulant activities. Mechanistically, theophylline acts as a phosphodiesterase inhibitor, adenosine receptor blocker, and histone deacetylase activator. Theophylline is marketed under several brand names such as Uniphyl and Theochron, and it is indicated mainly for asthma, bronchospasm, and COPD. A methyl xanthine derivative from tea with diuretic, smooth muscle relaxant, bronchial dilation, cardiac and central nervous system stimulant activities. Theophylline inhibits the 3,5-CYCLIC NUCLEOTIDE PHOSPHODIESTERASE that degrades CYCLIC AMP thus potentiates the actions of agents that act through ADENYLYL CYCLASES and cyclic AMP. See also: Paullinia cupana seed (part of). Theophylline, also known as quibron TSR or uniphyl, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Theophylline also binds to the adenosine A2B receptor and blocks adenosine mediated bronchoconstriction. Theophylline is a drug which is used for the treatment of the symptoms and reversible airflow obstruction associated with chronic asthma and other chronic lung diseases, such as emphysema and chronic bronchitis. Theophylline is marketed under several brand names such as Theophylline and Theochron, and it is indicated mainly for asthma, bronchospasm, and COPD. Within humans, theophylline participates in a number of enzymatic reactions. In particular, theophylline and formaldehyde can be biosynthesized from caffeine; which is mediated by the enzymes cytochrome P450 1A2, cytochrome P450 3A4, cytochrome P450 2C8, cytochrome P450 2C9, and cytochrome P450 2E1. In addition, theophylline can be converted into 1-methylxanthine and formaldehyde; which is mediated by the enzyme cytochrome P450 1A2. In humans, theophylline is involved in caffeine metabolism. Theophylline is a bitter tasting compound. Outside of the human body, Theophylline is found, on average, in the highest concentration within cocoa beans and tea. Theophylline has also been detected, but not quantified in a few different foods, such as arabica coffee, lemons, and pummelo. This could make theophylline a potential biomarker for the consumption of these foods. Theophylline is a potentially toxic compound. A dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. Theophylline, also known as 1,3-dimethylxanthine, is a drug that inhibits phosphodiesterase and blocks adenosine receptors.[1] It is used to treat chronic obstructive pulmonary disease (COPD) and asthma.[2] Its pharmacology is similar to other methylxanthine drugs (e.g., theobromine and caffeine).[1] Trace amounts of theophylline are naturally present in tea, coffee, chocolate, yerba maté, guarana, and kola nut.[1][3] The name 'theophylline' derives from "Thea"—the former genus name for tea + Legacy Greek φύλλον (phúllon, "leaf") + -ine. The use of theophylline is complicated by its interaction with various drugs and by the fact that it has a narrow therapeutic window (<20 mcg/mL).[2] Its use must be monitored by direct measurement of serum theophylline levels to avoid toxicity. It can also cause nausea, diarrhea, increase in heart rate, abnormal heart rhythms, and CNS excitation (headaches, insomnia, irritability, dizziness and lightheadedness).[2][11] Seizures can also occur in severe cases of toxicity, and are considered to be a neurological emergency.[2] Its toxicity is increased by erythromycin, cimetidine, and fluoroquinolones, such as ciprofloxacin. Some lipid-based formulations of theophylline can result in toxic theophylline levels when taken with fatty meals, an effect called dose dumping, but this does not occur with most formulations of theophylline.[12] Theophylline toxicity can be treated with beta blockers. In addition to seizures, tachyarrhythmias are a major concern.[13] Theophylline should not be used in combination with the SSRI fluvoxamine.[14][15] Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5]. Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5]. Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5]. Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5].

L-Quebrachitol

C7H14O6 (194.079)

L-Quebrachitol is a member of cyclohexanols. L-Quebrachitol is a natural product found in Croton cortesianus, Hippophae rhamnoides, and other organisms with data available. Widely distributed in plants. L-Quebrachitol is found in mugwort and sea-buckthornberry. L-Quebrachitol is found in mugwort. L-Quebrachitol is widely distributed in plant L-Quebrachitol is a natural product isolated from many plants, promotes osteoblastogenesis by uppregulation of BMP-2, runt-related transcription factor-2 (Runx2), MAPK (ERK, JNK, p38α), and Wnt/β-catenin signaling pathway[1]. L-Quebrachitol is a natural product isolated from many plants, promotes osteoblastogenesis by uppregulation of BMP-2, runt-related transcription factor-2 (Runx2), MAPK (ERK, JNK, p38α), and Wnt/β-catenin signaling pathway[1].

Myristic acid

C14H28O2 (228.2089)

Tetradecanoic acid is an oily white crystalline solid. (NTP, 1992) Tetradecanoic acid is a straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetradecanoate. Myristic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Myristic acid is a natural product found in Gladiolus italicus, Staphisagria macrosperma, and other organisms with data available. Myristic Acid is a saturated long-chain fatty acid with a 14-carbon backbone. Myristic acid is found naturally in palm oil, coconut oil and butter fat. Myristic acid is a saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. It is used to synthesize flavor and as an ingredient in soaps and cosmetics. (From Dorland, 28th ed). Myristic acid is also commonly added to a penultimate nitrogen terminus glycine in receptor-associated kinases to confer the membrane localisation of the enzyme. this is achieved by the myristic acid having a high enough hydrophobicity to become incorporated into the fatty acyl core of the phospholipid bilayer of the plasma membrane of the eukaryotic cell.(wikipedia). myristic acid is a metabolite found in or produced by Saccharomyces cerevisiae. A saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. It is used to synthesize flavor and as an ingredient in soaps and cosmetics. (From Dorland, 28th ed) See also: Cod Liver Oil (part of); Saw Palmetto (part of). Myristic acid, also known as tetradecanoic acid or C14:0, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Myristic acid (its ester is called myristate) is a saturated fatty acid that has 14 carbons; as such, it is a very hydrophobic molecule that is practically insoluble in water. It exists as an oily white crystalline solid. Myristic acid is found in all living organisms ranging from bacteria to plants to animals, and is found in most animal and vegetable fats, particularly butterfat, as well as coconut, palm, and nutmeg oils. Industrially, myristic acid is used to synthesize a variety of flavour compounds and as an ingredient in soaps and cosmetics (Dorland, 28th ed). Within eukaryotic cells, myristic acid is also commonly conjugated to a penultimate N-terminal glycine residue in receptor-associated kinases to confer membrane localization of these enzymes (a post-translational modification called myristoylation via the enzyme N-myristoyltransferase). Myristic acid has a high enough hydrophobicity to allow the myristoylated protein to become incorporated into the fatty acyl core of the phospholipid bilayer of the plasma membrane of eukaryotic cells. Also, this fatty acid is known because it accumulates as fat in the body; however, its consumption also impacts positively on cardiovascular health (see, for example, PMID: 15936650). Myristic acid is named after the scientific name for nutmeg, Myristica fragrans, from which it was first isolated in 1841 by Lyon Playfair. Myristic acid, also known as 14 or N-tetradecanoic acid, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, myristic acid is considered to be a fatty acid lipid molecule. Myristic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Myristic acid can be found in a number of food items such as strawberry, barley, nutmeg, and soy bean, which makes myristic acid a potential biomarker for the consumption of these food products. Myristic acid can be found primarily in most biofluids, including cerebrospinal fluid (CSF), blood, saliva, and feces, as well as throughout most human tissues. Myristic acid exists in all living species, ranging from bacteria to humans. In humans, myristic acid is involved in the fatty acid biosynthesis. Moreover, myristic acid is found to be associated with schizophrenia. Myristic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Myristic acid (IUPAC systematic name: 1-tetradecanoic acid) is a common saturated fatty acid with the molecular formula CH3(CH2)12COOH. Its salts and esters are commonly referred to as myristates. It is named after the binomial name for nutmeg (Myristica fragrans), from which it was first isolated in 1841 by Lyon Playfair . A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. Nutmeg butter has 75\\\% trimyristin, the triglyceride of myristic acid and a source from which it can be synthesised.[13] Besides nutmeg, myristic acid is found in palm kernel oil, coconut oil, butterfat, 8–14\\\% of bovine milk, and 8.6\\\% of breast milk as well as being a minor component of many other animal fats.[9] It is found in spermaceti, the crystallized fraction of oil from the sperm whale. It is also found in the rhizomes of the Iris, including Orris root.[14][15] Myristic acid is a saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. Myristic acid is a saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils.

Palmitic acid

C16H32O2 (256.2402)

Palmitic acid, also known as palmitate or hexadecanoic acid, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, palmitic acid is considered to be a fatty acid lipid molecule. Palmitic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Palmitic acid can be found in a number of food items such as sacred lotus, spinach, shallot, and corn salad, which makes palmitic acid a potential biomarker for the consumption of these food products. Palmitic acid can be found primarily in most biofluids, including feces, sweat, cerebrospinal fluid (CSF), and urine, as well as throughout most human tissues. Palmitic acid exists in all living species, ranging from bacteria to humans. In humans, palmitic acid is involved in several metabolic pathways, some of which include alendronate action pathway, rosuvastatin action pathway, simvastatin action pathway, and cerivastatin action pathway. Palmitic acid is also involved in several metabolic disorders, some of which include hypercholesterolemia, familial lipoprotein lipase deficiency, ethylmalonic encephalopathy, and carnitine palmitoyl transferase deficiency (I). Moreover, palmitic acid is found to be associated with schizophrenia. Palmitic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Palmitic acid, or hexadecanoic acid in IUPAC nomenclature, is the most common saturated fatty acid found in animals, plants and microorganisms. Its chemical formula is CH3(CH2)14COOH, and its C:D is 16:0. As its name indicates, it is a major component of the oil from the fruit of oil palms (palm oil). Palmitic acid can also be found in meats, cheeses, butter, and dairy products. Palmitate is the salts and esters of palmitic acid. The palmitate anion is the observed form of palmitic acid at physiologic pH (7.4) . Palmitic acid is the first fatty acid produced during lipogenesis (fatty acid synthesis) and from which longer fatty acids can be produced. Palmitate negatively feeds back on acetyl-CoA carboxylase (ACC) which is responsible for converting acetyl-ACP to malonyl-ACP on the growing acyl chain, thus preventing further palmitate generation (DrugBank). Palmitic acid, or hexadecanoic acid, is one of the most common saturated fatty acids found in animals, plants, and microorganisms. As its name indicates, it is a major component of the oil from the fruit of oil palms (palm oil). Excess carbohydrates in the body are converted to palmitic acid. Palmitic acid is the first fatty acid produced during fatty acid synthesis and is the precursor to longer fatty acids. As a consequence, palmitic acid is a major body component of animals. In humans, one analysis found it to make up 21–30\\\% (molar) of human depot fat (PMID: 13756126), and it is a major, but highly variable, lipid component of human breast milk (PMID: 352132). Palmitic acid is used to produce soaps, cosmetics, and industrial mould release agents. These applications use sodium palmitate, which is commonly obtained by saponification of palm oil. To this end, palm oil, rendered from palm tree (species Elaeis guineensis), is treated with sodium hydroxide (in the form of caustic soda or lye), which causes hydrolysis of the ester groups, yielding glycerol and sodium palmitate. Aluminium salts of palmitic acid and naphthenic acid were combined during World War II to produce napalm. The word "napalm" is derived from the words naphthenic acid and palmitic acid (Wikipedia). Palmitic acid is also used in the determination of water hardness and is a surfactant of Levovist, an intravenous ultrasonic contrast agent. Hexadecanoic acid is a straight-chain, sixteen-carbon, saturated long-chain fatty acid. It has a role as an EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a hexadecanoate. A common saturated fatty acid found in fats and waxes including olive oil, palm oil, and body lipids. Palmitic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Palmitic Acid is a saturated long-chain fatty acid with a 16-carbon backbone. Palmitic acid is found naturally in palm oil and palm kernel oil, as well as in butter, cheese, milk and meat. Palmitic acid, or hexadecanoic acid is one of the most common saturated fatty acids found in animals and plants, a saturated fatty acid found in fats and waxes including olive oil, palm oil, and body lipids. It occurs in the form of esters (glycerides) in oils and fats of vegetable and animal origin and is usually obtained from palm oil, which is widely distributed in plants. Palmitic acid is used in determination of water hardness and is an active ingredient of *Levovist*TM, used in echo enhancement in sonographic Doppler B-mode imaging and as an ultrasound contrast medium. A common saturated fatty acid found in fats and waxes including olive oil, palm oil, and body lipids. A straight-chain, sixteen-carbon, saturated long-chain fatty acid. Palmitic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=57-10-3 (retrieved 2024-07-01) (CAS RN: 57-10-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

(S)-[8]-Gingerol

C19H30O4 (322.2144)

(8)-Gingerol is a beta-hydroxy ketone, a member of phenols and a monomethoxybenzene. (8)-Gingerol is a natural product found in Zingiber officinale with data available. See also: Ginger (part of). (S)-[8]-Gingerol is found in ginger. (S)-[8]-Gingerol is a constituent of ginger, the rhizome of Zingiber officinale. Constituent of ginger, the rhizome of Zingiber officinale. (S)-[8]-Gingerol is found in herbs and spices and ginger. 8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2]. 8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2].

4'-Demethylepipodophyllotoxin

C21H20O8 (400.1158)

4-demethylepipodophyllotoxin is an organic heterotetracyclic compound that is the 9- epimer of 4-demethylpodophyllotoxin. It has a role as an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols. An organic heterotetracyclic compound that is the 9- epimer of 4-demethylpodophyllotoxin. 4'-Demethylepipodophyllotoxin (4'-DMEP) is an intermediate compound that inhibits microtubule assembly. 4'-Demethylepipodophyllotoxin (4'-DMEP) is an intermediate compound that inhibits microtubule assembly.

Yamogenin

C27H42O3 (414.3134)

Yamogenin is a triterpenoid. Yamogenin is a natural product found in Cordyline australis, Solanum spirale, and other organisms with data available. See also: Dioscorea polystachya tuber (part of). Diosgenin, a steroidal saponin, can inhibit STAT3 signaling pathway[1]. Diosgenin is an exogenous activator of Pdia3/ERp57[2]. Diosgenin inhibits aortic atherosclerosis progression by suppressing macrophage miR-19b expression[5]. Diosgenin, a steroidal saponin, can inhibit STAT3 signaling pathway[1]. Diosgenin is an exogenous activator of Pdia3/ERp57[2]. Diosgenin inhibits aortic atherosclerosis progression by suppressing macrophage miR-19b expression[5].

tigogenin

C27H44O3 (416.329)

Tigogenin is a widely used steroidal sapogenin isolated from several plant species and used for synthesizing steroid drugs. It has a role as a gout suppressant and a plant metabolite. Tigogenin is a natural product found in Cordyline australis, Yucca gloriosa, and other organisms with data available. A widely used steroidal sapogenin isolated from several plant species and used for synthesizing steroid drugs. Tigogenin, also known as sarsasapogenin, (3beta,5alpha,25s)-isomer or smilagenin, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Thus, tigogenin is considered to be a sterol lipid molecule. Tigogenin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Tigogenin can be found in fenugreek, which makes tigogenin a potential biomarker for the consumption of this food product. Tigogenin, one of steroidal sapogenins, is widely used for synthesizing steroid agents. Tigogenin inhibits adipocytic differentiation and induces osteoblastic differentiation in mouse bone marrow stromal cells[1]. Tigogenin, one of steroidal sapogenins, is widely used for synthesizing steroid agents. Tigogenin inhibits adipocytic differentiation and induces osteoblastic differentiation in mouse bone marrow stromal cells[1].

12-O-Tetradecanoylphorbol-13-acetate

C36H56O8 (616.3975)

12-o-tetradecanoylphorbol-13-acetate appears as white crystals. (NTP, 1992) Phorbol 13-acetate 12-myristate is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It is a major active constituent of the seed oil of Croton tiglium. It has been used as a tumour promoting agent for skin carcinogenesis in rodents and is associated with increased cell proliferation of malignant cells. However its function is controversial since a decrease in cell proliferation has also been observed in several cancer cell types. It has a role as a protein kinase C agonist, an antineoplastic agent, a reactive oxygen species generator, a plant metabolite, a mitogen, a carcinogenic agent and an apoptosis inducer. It is an acetate ester, a tetradecanoate ester, a diester, a tertiary alpha-hydroxy ketone and a phorbol ester. Phorbol 12-myristate 13-acetate diester is an inducer of neutrophil extracellular traps (NETs). Phorbol 12-myristate 13-acetate is a natural product found in Iris tectorum, Phormidium tenue, and other organisms with data available. Tetradecanoylphorbol Acetate is a phorbol ester with potential antineoplastic effects. Tetradecanoylphorbol acetate (TPA) induces maturation and differentiation of hematopoietic cell lines, including leukemic cells. This agent may induce gene expression and protein kinase C (PKC) activity. In addition to potential antineoplastic effects, TPA may exhibit tumor promoting activity. (NCI04) A phorbol ester found in CROTON OIL with very effective tumor promoting activity. It stimulates the synthesis of both DNA and RNA. A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It is a major active constituent of the seed oil of Croton tiglium. It has been used as a tumour promoting agent for skin carcinogenesis in rodents and is associated with increased cell proliferation of malignant cells. However its function is controversial since a decrease in cell proliferation has also been observed in several cancer cell types. C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D009676 - Noxae > D002273 - Carcinogens > D010703 - Phorbol Esters Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Phorbol 12-myristate 13-acetate (PMA), a phorbol ester, is a dual SphK and protein kinase C (PKC) activator[1][2]. Phorbol 12-myristate 13-acetate is a NF-κB activator. Phorbol 12-myristate 13-acetate induces differentiation in THP-1 cells[3][7]. Phorbol 12-myristate 13-acetate (PMA), a phorbol ester, is a dual SphK and protein kinase C (PKC) activator[1][2]. Phorbol 12-myristate 13-acetate is a NF-κB activator. Phorbol 12-myristate 13-acetate induces differentiation in THP-1 cells[3][7].

Phytic acid

C6H18O24P6 (659.8614)

myo-Inositol hexakisphosphate is an intermediate in inositol phosphate metabolism. It can be generated from D-myo-inositol 1,3,4,5,6-pentakisphosphate via the enzyme inositol-pentakisphosphate 2-kinase (EC 2.7.1.158). myo-Inositol hexakisphosphate is also known as phytic acid. It can be used clinically as a complexing agent for the removal of traces of heavy metal ions. It acts also as a hypocalcemic agent. Phytic acid is a strong chelator of important minerals such as calcium, magnesium, iron, and zinc and can, therefore, contribute to mineral deficiencies in developing countries. For people with a particularly low intake of essential minerals, especially young children and those in developing countries, this effect can be undesirable. However, dietary mineral chelators help prevent over-mineralization of joints, blood vessels, and other parts of the body, which is most common in older persons. Phytic acid is a plant antioxidant (PMID: 3040709). Myo-inositol hexakisphosphate is a myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated. It has a role as an iron chelator, an antineoplastic agent, a signalling molecule, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a myo-inositol hexakisphosphate(12-). Phytic acid is under investigation in clinical trial NCT01000233 (Value of Oral Phytate (InsP6) in the Prevention of Progression of the Cardiovascular Calcifications). Myo-inositol hexakisphosphate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Phytic acid is a natural product found in Chloris gayana, Vachellia nilotica, and other organisms with data available. Myo-Inositol hexakisphosphate is a metabolite found in or produced by Saccharomyces cerevisiae. Complexing agent for removal of traces of heavy metal ions. It acts also as a hypocalcemic agent. Widely distributed in many higher plants. The Ca salt is used as a sequestrant in food flavouring C26170 - Protective Agent > C275 - Antioxidant

Monensin

C36H62O11 (670.4292)

Monensin A is a spiroketal, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotozoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle. It has a role as a coccidiostat, an antifungal agent and an ionophore. It is a monocarboxylic acid, a cyclic hemiketal, a spiroketal and a polyether antibiotic. Monensin is a polyether isolated from Streptomyces cinnamonensis that presents antibiotic properties. It is widely used in ruminant animal feeds. Monensin is a natural product found in Streptomyces glaucescens and Apis cerana with data available. An antiprotozoal agent produced by Streptomyces cinnamonensis. It exerts its effect during the development of first-generation trophozoites into first-generation schizonts within the intestinal epithelial cells. It does not interfere with hosts development of acquired immunity to the majority of coccidial species. Monensin is a sodium and proton selective ionophore and is widely used as such in biochemical studies. See also: Monensin Sodium (has salt form). A spiroketal, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotozoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D007476 - Ionophores > D061209 - Proton Ionophores D007476 - Ionophores > D061210 - Sodium Ionophores C254 - Anti-Infective Agent > C258 - Antibiotic D049990 - Membrane Transport Modulators CONFIDENCE standard compound; INTERNAL_ID 8499

Ryanodine

C25H35NO9 (493.2312)

An insecticide alkaloid isolated from South American plant Ryania speciosa. Ryania is a natural product found in Ryania speciosa and Spigelia anthelmia with data available. Ryanodine is a poisonous alkaloid found in the South American plant Ryania speciosa (Flacourtiaceae). It was originally used as an insecticide. The compound has extremely high affinity to the open-form ryanodine receptor, a group of calcium channels found in skeletal muscle, smooth muscle, and heart muscle cells. It binds with such high affinity to the receptor that it was used as a label for the first purification of that class of ion channels and gave its name to it. A methylpyrrole-carboxylate from RYANIA that disrupts the RYANODINE RECEPTOR CALCIUM RELEASE CHANNEL to modify CALCIUM release from SARCOPLASMIC RETICULUM resulting in alteration of MUSCLE CONTRACTION. It was previously used in INSECTICIDES. It is used experimentally in conjunction with THAPSIGARGIN and other inhibitors of CALCIUM ATPASE uptake of calcium into SARCOPLASMIC RETICULUM.

Petroselinic acid

C18H34O2 (282.2559)

Petroselinic acid, also known as (6Z)-Octadecenoic acid, is an 18-carbon unsaturated fatty acid that occurs naturally in several animal and vegetable fats and oils. It is a white powder and is commercially available. In chemical terms, petroselinic acid is classified as a monounsaturated omega-12 fatty acid, abbreviated as 18:1 cis-6. Petroselinic acid is a positional isomer of oleic acid. The term "petroselinic" means related to, or derived from, oil of Petroselinum, or oil of parsley. Petroselinic acid was first isolated from parsley seed oil in 1909. Petroselinic acid occurs in high amounts in plants in the Apiaceae family (a family of mostly aromatic flowering plants named after the genus Apium and commonly known as the celery, carrot or parsley family), Araliaceae (a family of flowering plants composed of about 43 genera and around 1500 species consisting of primarily woody plants and some herbaceous plants), Griselinia (Griseliniaceae) and in Garryaceae. The occurrence of petroselinic acid as the major fatty acid is used in chemosystematics as a proof of a close relationship of several families within the Apiales as well as within the Garryales. Petroselonic acid has been found in coriander (Coriandrum sativum) and cumin (Cuminum cyminum) and caraway seeds. In addition, petroselinic acid has been found in minor amounts in several fats of plant and animal origin, including in human sources. Petroselinic acid is an important oleochemical material for the food, cosmetics, chemistry and pharmaceutical industry (PMID: 16604360) as it can be easily processed into lauric and adipinic acid. Petroselinic acid is the cis-isomer of octadec-6-enoic acid, a long-chain fatty acid. It has a role as a plant metabolite. It is a conjugate acid of a petroselinate. Petroselinic acid is a natural product found in Staphisagria macrosperma, Eleutherococcus sessiliflorus, and other organisms with data available. Found in umbelliferous seed oils e.g. major constituent of oils of parsley, ivy, fennel, celery and others [DFC]. Petroselinic acid, a positional isomer of oleic acid, is isolated from the vegetable oil of Coriandrum sativum fruits. Petroselinic acid, a positional isomer of oleic acid, is isolated from the vegetable oil of Coriandrum sativum fruits.

Nortriptyline

C19H21N (263.1674)

Nortriptyline is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It is an active metabolite of amitriptyline. It has a role as a drug metabolite, an antidepressant, an adrenergic uptake inhibitor, an analgesic, an antineoplastic agent and an apoptosis inducer. It is an organic tricyclic compound and a secondary amine. It is functionally related to an amitriptyline. It derives from a hydride of a dibenzo[a,d][7]annulene. Nortriptyline hydrochloride, the active metabolite of [amitriptyline], is a tricyclic antidepressant (TCA). It is used in the treatment of major depression and is also used off-label for chronic pain and other conditions. Nortriptyline is a Tricyclic Antidepressant. Nortriptyline is a tricyclic antidepressant that is also used in smoking cessation. Nortriptyline can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute and chronic cholestatic liver injury. Nortriptyline is a natural product found in Senegalia berlandieri with data available. Nortriptyline is a tricyclic antidepressant agent used for short-term treatment of various forms of depression. Nortriptyline blocks the norepinephrine presynaptic receptors, thereby blocking the reuptake of this neurotransmitter and raising the concentration in the synaptic cleft in the CNS. Nortriptyline also binds to alpha-adrenergic, histaminergic and cholinergic receptors. Long-term treatment with nortriptyline produces a downregulation of adrenergic receptors due to the increased stimulation of these receptors. Nortriptyline hydrochloride, the N-demethylated active metabolite of amitriptyline, is a dibenzocycloheptene-derivative tricyclic antidepressant (TCA). TCAs are structurally similar to phenothiazines. They contain a tricyclic ring system with an alkyl amine substituent on the central ring. In non-depressed individuals, nortriptyline does not affect mood or arousal, but may cause sedation. In depressed individuals, nortriptyline exerts a positive effect on mood. TCAs are potent inhibitors of serotonin and norepinephrine reuptake. Secondary amine TCAs, such as nortriptyline, are more potent inhibitors of norepinephrine reuptake than tertiary amine TCAs, such as amitriptyline. TCAs also down-regulate cerebral cortical β-adrenergic receptors and sensitize post-synaptic serotonergic receptors with chronic use. The antidepressant effects of TCAs are thought to be due to an overall increase in serotonergic neurotransmission. TCAs also block histamine-H₁ receptors, α₁-adrenergic receptors and muscarinic receptors, which accounts for their sedative, hypotensive and anticholinergic effects (e.g. blurred vision, dry mouth, constipation, urinary retention), respectively. See toxicity section below for a complete listing of side effects. Nortriptyline exerts less anticholinergic and sedative side effects compared to the tertiary amine TCAs, amitriptyline and clomipramine. Nortriptyline may be used to treat depression, chronic pain (unlabeled use), irritable bowel syndrome (unlabeled use), diabetic neuropathy (unlabeled use), post-traumatic stress disorder (unlabeled use), and for migraine prophylaxis (unlabeled use). A metabolite of AMITRIPTYLINE that is also used as an antidepressive agent. Nortriptyline is used in major depression, dysthymia, and atypical depressions. See also: Nortriptyline Hydrochloride (active moiety of). Nortriptyline hydrochloride, the N-demethylated active metabolite of amitriptyline, is a dibenzocycloheptene-derivative tricyclic antidepressant (TCA). TCAs are structurally similar to phenothiazines. They contain a tricyclic ring system with an alkyl amine substituent on the central ring. In non-depressed individuals, nortriptyline does not affect mood or arousal, but may cause sedation. In depressed individuals, nortriptyline exerts a positive effect on mood. TCAs are potent inhibitors of serotonin and norepinephrine reuptake. Secondary amine TCAs, such as nortriptyline, are more potent inhibitors of norepinephrine reuptake than tertiary amine TCAs, such as amitriptyline. TCAs also down-regulate cerebral cortical β-adrenergic receptors and sensitize post-synaptic serotonergic receptors with chronic use. The antidepressant effects of TCAs are thought to be due to an overall increase in serotonergic neurotransmission. TCAs also block histamine-H₁ receptors, α₁-adrenergic receptors and muscarinic receptors, which accounts for their sedative, hypotensive and anticholinergic effects (e.g. blurred vision, dry mouth, constipation, urinary retention), respectively. See toxicity section below for a complete listing of side effects. Nortriptyline exerts less anticholinergic and sedative side effects compared to the tertiary amine TCAs, amitriptyline and clomipramine. Nortriptyline may be used to treat depression, chronic pain (unlabeled use), irritable bowel syndrome (unlabeled use), diabetic neuropathy (unlabeled use), post-traumatic stress disorder (unlabeled use), and for migraine prophylaxis (unlabeled use). An organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It is an active metabolite of amitriptyline. N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators CONFIDENCE standard compound; EAWAG_UCHEM_ID 3692 Nortriptyline (Desmethylamitriptyline), the main active metabolite of Amitriptyline, is a tricyclic antidepressant. Nortriptyline is a potent autophagy inhibitor and has anticancer effects[1][2][3]. N

Quisqualic_acid

C5H7N3O5 (189.0386)

Quisqualic acid is a non-proteinogenic alpha-amino acid. Quisqualic acid is an agonist at two subsets of excitatory amino acid receptors, ionotropic receptors that directly control membrane channels and metabotropic receptors that indirectly mediate calcium mobilization from intracellular stores. The compound is obtained from the seeds and fruit of Quisqualis chinensis. An agonist at two subsets of excitatory amino acid receptors, ionotropic receptors that directly control membrane channels and metabotropic receptors that indirectly mediate calcium mobilization from intracellular stores. The compound is obtained from the seeds and fruit of Quisqualis chinensis. D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018690 - Excitatory Amino Acid Agonists Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID Q003 Quisqualic acid (L-Quisqualic acid), a natural analog of glutamate, is a potent and pan two subsets (iGluR and mGluR) of excitatory amino acid (EAA) agonist with an EC50 of 45 nM and a Ki of 10 nM for mGluR1R. Quisqualic acid is isolated from the fruits of Quisqualis indica[1][2]. Quisqualic acid (L-Quisqualic acid), a natural analog of glutamate, is a potent and pan two subsets (iGluR and mGluR) of excitatory amino acid (EAA) agonist with an EC50 of 45 nM and a Ki of 10 nM for mGluR1R. Quisqualic acid is isolated from the fruits of Quisqualis indica[1][2]. Quisqualic acid (L-Quisqualic acid), a natural analog of glutamate, is a potent and pan two subsets (iGluR and mGluR) of excitatory amino acid (EAA) agonist with an EC50 of 45 nM and a Ki of 10 nM for mGluR1R. Quisqualic acid is isolated from the fruits of Quisqualis indica[1][2].

Yohimbine

C21H26N2O3 (354.1943)

Yohimbine is an indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist and a dopamine receptor D2 antagonist. It is functionally related to a yohimbic acid. A plant alkaloid with alpha-2-adrenergic blocking activity. Yohimbine has been used as a mydriatic and in the treatment of impotence. It is also alleged to be an aphrodisiac. Yohimbine is an indole alkaloid derived from the bark of the Central African yohimbe tree (Pausinystalia yohimbe) that is widely used as therapy for erectile dysfunction. Yohimbine use has been associated with occasional severe adverse events, but has not been linked to serum enzyme elevations or clinically apparent acute liver injury. Yohimbine is a natural product found in Rauvolfia yunnanensis, Tabernaemontana corymbosa, and other organisms with data available. A plant alkaloid with alpha-2-adrenergic blocking activity. Yohimbine has been used as a mydriatic and in the treatment of ERECTILE DYSFUNCTION. See also: Yohimbine Hydrochloride (active moiety of) ... View More ... Yohimbine is only found in individuals that have used or taken this drug. It is a plant alkaloid with alpha-2-adrenergic blocking activity. Yohimbine has been used as a mydriatic and in the treatment of impotence. It is also alleged to be an aphrodisiac. [PubChem]Yohimbine is a pre-synaptic alpha 2-adrenergic blocking agent. The exact mechanism for its use in impotence has not been fully elucidated. However, yohimbine may exert its beneficial effect on erectile ability through blockade of central alpha 2-adrenergic receptors producing an increase in sympathetic drive secondary to an increase in norepinephrine release and in firing rate of cells in the brain noradrenergic nuclei. Yohimbine-mediated norepinephrine release at the level of the corporeal tissues may also be involved. In addition, beneficial effects may involve other neurotransmitters such as dopamine and serotonin and cholinergic receptors. G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BE - Drugs used in erectile dysfunction An indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D009184 - Mydriatics D000089162 - Genitourinary Agents > D064804 - Urological Agents D001697 - Biomedical and Dental Materials > D003764 - Dental Materials Yohimbine is a potent and relatively nonselective alpha 2-adrenergic receptor (AR) antagonist, with IC50 of 0.6 μM. IC50 value: 0.6 uM [1] Target: alpha 2-adrenergic receptor in vitro: Yohimbine inhibits alpha2-receptor antagonist with Ki of 1.05 nM, 1.19 nM, and 1.19 nM for α2A, α2B, α2C, respectively. Yohimbine also inhibits 5-HT1B with Ki of 19.9 nM. Yohimbine acts to block the lowering of cAMP by alpha-2 adrenoceptor agonists. yohimbine actually causes a pronounced lowering of tyrosinase activity. [3] in vivo: Yohimbine is an antagonist at alpha2-noradrenaline receptors with putative panicogenic effects in human subjects, was administered to Swiss-Webster mice at doses of 0.5, 1.0, and 2.0 mg/kg. Yohimbine potentiates active defensive responses to threatening stimuli in Swiss-Webster mice.[2] Yohimbine is a potent and relatively nonselective alpha 2-adrenergic receptor (AR) antagonist, with IC50 of 0.6 μM. IC50 value: 0.6 uM [1] Target: alpha 2-adrenergic receptor in vitro: Yohimbine inhibits alpha2-receptor antagonist with Ki of 1.05 nM, 1.19 nM, and 1.19 nM for α2A, α2B, α2C, respectively. Yohimbine also inhibits 5-HT1B with Ki of 19.9 nM. Yohimbine acts to block the lowering of cAMP by alpha-2 adrenoceptor agonists. yohimbine actually causes a pronounced lowering of tyrosinase activity. [3] in vivo: Yohimbine is an antagonist at alpha2-noradrenaline receptors with putative panicogenic effects in human subjects, was administered to Swiss-Webster mice at doses of 0.5, 1.0, and 2.0 mg/kg. Yohimbine potentiates active defensive responses to threatening stimuli in Swiss-Webster mice.[2]

Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin

C45H36O18 (864.1902)

Cinnamtannin B-1 is a proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite. Cinnamtannin B1 is a natural product found in Cinnamomum aromaticum, Cinnamomum burmanni, and other organisms with data available. See also: Cinnamon (part of). Isolated from cinnamon bark (Cinnamomum zeylanicum) and from cowberry (Vaccinium vitis-idaea). Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin is found in many foods, some of which are fruits, herbs and spices, ceylon cinnamon, and lingonberry. Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin is found in ceylan cinnamon. Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin is isolated from cinnamon bark (Cinnamomum zeylanicum) and from cowberry (Vaccinium vitis-idaea). A proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. Cinnamtannin B-1 is a proanthocyanidin with multiple biological functions, including antioxidant effects and inhibiting the production of reactive oxygen species (ROS). Cinnamtannin B-1 inhibits RANKL-induced osteoclastogenesis and prevents ovariectomy-induced osteoporosis in vivo. Cinnamtannin B-1 can be used for the research osteoporosis and colon cancers[1][2].

Thapsigargin

C34H50O12 (650.3302)

Thapsigargin is an organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations. It has a role as an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a calcium channel blocker. It is a sesquiterpene lactone, an organic heterotricyclic compound and a butyrate ester. Thapsigargin is a natural product found in Thapsia gymnesica, Thapsia villosa, and Thapsia garganica with data available. A sesquiterpene lactone found in roots of THAPSIA. It inhibits SARCOPLASMIC RETICULUM CALCIUM-TRANSPORTING ATPASES. C1907 - Drug, Natural Product > C28269 - Phytochemical > C93252 - Sesquiterpene Lactone D004791 - Enzyme Inhibitors (-)-Thapsigargin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=67526-95-8 (retrieved 2024-11-06) (CAS RN: 67526-95-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Tramiprosate

C3H9NO3S (139.0303)

3-aminopropanesulfonic acid is an amino sulfonic acid that is the 3-amino derivative of propanesulfonic acid. It has a role as an algal metabolite, a nootropic agent, an anticonvulsant, a GABA agonist and an anti-inflammatory agent. It is a tautomer of a 3-aminopropanesulfonic acid zwitterion. D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists D002491 - Central Nervous System Agents > D000927 - Anticonvulsants C26170 - Protective Agent > C1509 - Neuroprotective Agent Tramiprosate (Homotaurine), an orally active and brain-penetrant natural amino acid found in various species of red marine algae. Tramiprosate binds to soluble Aβ and maintains Aβ in a non-fibrillar form. Tramiprosate is also a GABA analog and possess neuroprotection, anticonvulsion and antihypertension effects[1][2][3].

Accent

C5H8NNaO4 (169.0351)

One of the FLAVORING AGENTS used to impart a meat-like flavor. See also: Monosodium Glutamate (preferred); Glutamic Acid (has active moiety) ... View More ... D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents L-Glutamic acid monosodium salt acts as an excitatory transmitter and an agonist at all subtypes of glutamate receptors (metabotropic, kainate, NMDA, and AMPA). (S)-Glutamic acid shows a direct activating effect on the release of DA from dopaminergic terminals. L-Glutamic acid monosodium salt is an excitatory amino acid neurotransmitter that acts as an agonist for all subtypes of glutamate receptors (metabolic rhodophylline, NMDA, and AMPA). L-Glutamic acid monosodium salt has an agonist effect on the release of DA from dopaminergic nerve endings. L-Glutamic acid monosodium salt can be used in the study of neurological diseases[1][2][3][4][5]. L-Glutamic acid monosodium salt acts as an excitatory transmitter and an agonist at all subtypes of glutamate receptors (metabotropic, kainate, NMDA, and AMPA). (S)-Glutamic acid shows a direct activating effect on the release of DA from dopaminergic terminals.

Citicoline

C14H26N4O11P2 (488.1073)

CDP-choline is a member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has a role as a human metabolite, a psychotropic drug, a neuroprotective agent, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a member of phosphocholines and a member of nucleotide-(amino alcohol)s. It is functionally related to a CDP. It is a conjugate base of a CDP-choline(1+). Citicoline is a donor of choline in biosynthesis of choline-containing phosphoglycerides. It has been investigated for the treatment, supportive care, and diagnosis of Mania, Stroke, Hypomania, Cocaine Abuse, and Bipolar Disorder, among others. Citicoline is a nutritional supplement and source of choline and cytidine with potential neuroprotective and nootropic activity. Citicoline, also known as cytidine-5-diphosphocholine or CDP-choline, is hydrolyzed into cytidine and choline in the intestine. Following absorption, both cytidine and choline are dispersed, utilized in various biosynthesis pathways, and cross the blood-brain barrier for resynthesis into citicoline in the brain, which is the rate-limiting product in the synthesis of phosphatidylcholine. This agent also increases acetylcholine (Ach), norepinephrine (NE) and dopamine levels in the central nervous system (CNS). In addition, citicoline is involved in the preservation of sphingomyelin and cardiolipin and the restoration of Na+/K+-ATPase activity. Citicoline also increases glutathione synthesis and glutathione reductase activity, and exerts antiapoptotic effects. Donor of choline in biosynthesis of choline-containing phosphoglycerides. N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics Acquisition and generation of the data is financially supported in part by CREST/JST. D002491 - Central Nervous System Agents > D018697 - Nootropic Agents Citicoline (Cytidine diphosphate-choline) is an intermediate in the synthesis of phosphatidylcholine, a component of cell membranes. Citicoline exerts neuroprotective effects. Citicoline (Cytidine diphosphate-choline) is an intermediate in the synthesis of phosphatidylcholine, a component of cell membranes. Citicoline exerts neuroprotective effects.

Hyoscyamine

C17H23NO3 (289.1678)

Atropine is a racemate composed of equimolar concentrations of (S)- and (R)-atropine. It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae. It has a role as a muscarinic antagonist, an anaesthesia adjuvant, an anti-arrhythmia drug, a mydriatic agent, a parasympatholytic, a bronchodilator agent, a plant metabolite, an antidote to sarin poisoning and a oneirogen. It contains a (S)-atropine and a (R)-atropine. Atropine is an alkaloid originally synthesized from Atropa belladonna. It is a racemic mixture of d-and l-hyoscyamine, of which only l-hyoscyamine is pharmacologically active. Atropine is generally available as a sulfate salt and can be administered by intravenous, subcutaneous, intramuscular, intraosseous, endotracheal and ophthalmic methods. Oral atropine is only available in combination products. Atropine is a competitive, reversible antagonist of muscarinic receptors that blocks the effects of acetylcholine and other choline esters. It has a variety of therapeutic applications, including pupil dilation and the treatment of anticholinergic poisoning and symptomatic bradycardia in the absence of reversible causes. Atropine is a relatively inexpensive drug and is included in the World Health Organization List of Essential Medicines. Atropine is an Anticholinergic and Cholinergic Muscarinic Antagonist. The mechanism of action of atropine is as a Cholinergic Antagonist and Cholinergic Muscarinic Antagonist. Hyoscyamine as a natural plant alkaloid derivative and anticholinergic that is used to treat mild to moderate nausea, motion sickness, hyperactive bladder and allergic rhinitis. Hyoscyamine has not been implicated in causing liver enzyme elevations or clinically apparent acute liver injury. Atropine is a natural product found in Cyphanthera tasmanica, Anthocercis ilicifolia, and other organisms with data available. Atropine Sulfate is the sulfate salt of atropine, a naturally-occurring alkaloid isolated from the plant Atropa belladonna. Atropine functions as a sympathetic, competitive antagonist of muscarinic cholinergic receptors, thereby abolishing the effects of parasympathetic stimulation. This agent may induce tachycardia, inhibit secretions, and relax smooth muscles. (NCI04) Atropine is a synthetically-derived form of the endogenous alkaloid isolated from the plant Atropa belladonna. Atropine functions as a sympathetic, competitive antagonist of muscarinic cholinergic receptors, thereby abolishing the effects of parasympathetic stimulation. This agent may induce tachycardia, inhibit secretions, and relax smooth muscles. (NCI04) Hyoscyamine is a belladonna alkaloid derivative and the levorotatory form of racemic atropine isolated from the plants Hyoscyamus niger or Atropa belladonna, which exhibits anticholinergic activity. Hyoscyamine functions as a non-selective, competitive antagonist of muscarinic receptors, thereby inhibiting the parasympathetic activities of acetylcholine on the salivary, bronchial, and sweat glands, as well as the eye, heart, bladder, and gastrointestinal tract. These inhibitory effects cause a decrease in saliva, bronchial mucus, gastric juices, and sweat. Furthermore, its inhibitory action on smooth muscle prevents bladder contraction and decreases gastrointestinal motility. An alkaloid, originally from Atropa belladonna, but found in other plants, mainly SOLANACEAE. Hyoscyamine is the 3(S)-endo isomer of atropine. A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03B - Belladonna and derivatives, plain > A03BA - Belladonna alkaloids, tertiary amines S - Sensory organs > S01 - Ophthalmologicals > S01F - Mydriatics and cycloplegics > S01FA - Anticholinergics C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D009184 - Mydriatics D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2292 INTERNAL_ID 2292; CONFIDENCE Reference Standard (Level 1) CONFIDENCE standard compound; EAWAG_UCHEM_ID 3334 D002491 - Central Nervous System Agents KEIO_ID A080; [MS2] KO008864 KEIO_ID A080 Atropine (Tropine tropate) is a competitive muscarinic acetylcholine receptor (mAChR) antagonist with IC50 values of 0.39 and 0.71 nM for Human mAChR M4 and Chicken mAChR M4, respectively. Atropine inhibits ACh-induced relaxations in human pulmonary veins. Atropine can be used for research of anti-myopia and bradycardia[1][2][3][4]. Atropine (Tropine tropate) is a competitive muscarinic acetylcholine receptor (mAChR) antagonist with IC50 values of 0.39 and 0.71 nM for Human mAChR M4 and Chicken mAChR M4, respectively. Atropine inhibits ACh-induced relaxations in human pulmonary veins. Atropine can be used for research of anti-myopia and bradycardia[1][2][3][4]. Atropine (Tropine tropate) is a competitive muscarinic acetylcholine receptor (mAChR) antagonist with IC50 values of 0.39 and 0.71 nM for Human mAChR M4 and Chicken mAChR M4, respectively. Atropine inhibits ACh-induced relaxations in human pulmonary veins. Atropine can be used for research of anti-myopia and bradycardia[1][2][3][4]. L-Hyoscyamine (Daturine), a natural plant tropane alkaloid, is a potent and competitive muscarinic receptor (MR) antagonist. L-Hyoscyamine is a levo-isomer to Atropine (HY-B1205)[1][2]. L-Hyoscyamine (Daturine), a natural plant tropane alkaloid, is a potent and competitive muscarinic receptor (MR) antagonist. L-Hyoscyamine is a levo-isomer to Atropine (HY-B1205)[1][2]. L-Hyoscyamine (Daturine), a natural plant tropane alkaloid, is a potent and competitive muscarinic receptor (MR) antagonist. L-Hyoscyamine is a levo-isomer to Atropine (HY-B1205)[1][2].

Picrotoxinin

C15H16O6 (292.0947)

Picrotoxinin belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Picrotoxinin is soluble (in water) and a very weakly acidic compound (based on its pKa). D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018756 - GABA Antagonists Picrotoxinin is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid. Picrotoxinin is a natural product found in Picrodendron baccatum and Anamirta cocculus with data available. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1]. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1].

Adenosine triphosphate

C10H16N5O13P3 (506.9957)

Adenosine triphosphate, also known as atp or atriphos, is a member of the class of compounds known as purine ribonucleoside triphosphates. Purine ribonucleoside triphosphates are purine ribobucleotides with a triphosphate group linked to the ribose moiety. Adenosine triphosphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Adenosine triphosphate can be found in a number of food items such as lichee, alpine sweetvetch, pecan nut, and black mulberry, which makes adenosine triphosphate a potential biomarker for the consumption of these food products. Adenosine triphosphate can be found primarily in blood, cellular cytoplasm, cerebrospinal fluid (CSF), and saliva, as well as throughout most human tissues. Adenosine triphosphate exists in all living species, ranging from bacteria to humans. In humans, adenosine triphosphate is involved in several metabolic pathways, some of which include phosphatidylethanolamine biosynthesis PE(16:0/18:4(6Z,9Z,12Z,15Z)), carteolol action pathway, phosphatidylethanolamine biosynthesis PE(20:3(5Z,8Z,11Z)/15:0), and carfentanil action pathway. Adenosine triphosphate is also involved in several metabolic disorders, some of which include lysosomal acid lipase deficiency (wolman disease), phosphoenolpyruvate carboxykinase deficiency 1 (PEPCK1), propionic acidemia, and the oncogenic action of d-2-hydroxyglutarate in hydroxygluaricaciduria. Moreover, adenosine triphosphate is found to be associated with rachialgia, neuroinfection, stroke, and subarachnoid hemorrhage. Adenosine triphosphate is a non-carcinogenic (not listed by IARC) potentially toxic compound. Adenosine triphosphate is a drug which is used for nutritional supplementation, also for treating dietary shortage or imbalanc. Adenosine triphosphate (ATP) is a complex organic chemical that participates in many processes. Found in all forms of life, ATP is often referred to as the "molecular unit of currency" of intracellular energy transfer. When consumed in metabolic processes, it converts to either the di- or monophosphates, respectively ADP and AMP. Other processes regenerate ATP such that the human body recycles its own body weight equivalent in ATP each day. It is also a precursor to DNA and RNA . ATP is able to store and transport chemical energy within cells. ATP also plays an important role in the synthesis of nucleic acids. ATP can be produced by various cellular processes, most typically in mitochondria by oxidative phosphorylation under the catalytic influence of ATP synthase. The total quantity of ATP in the human body is about 0.1 mole. The energy used by human cells requires the hydrolysis of 200 to 300 moles of ATP daily. This means that each ATP molecule is recycled 2000 to 3000 times during a single day. ATP cannot be stored, hence its consumption must closely follow its synthesis (DrugBank). Metabolism of organophosphates occurs principally by oxidation, by hydrolysis via esterases and by reaction with glutathione. Demethylation and glucuronidation may also occur. Oxidation of organophosphorus pesticides may result in moderately toxic products. In general, phosphorothioates are not directly toxic but require oxidative metabolism to the proximal toxin. The glutathione transferase reactions produce products that are, in most cases, of low toxicity. Paraoxonase (PON1) is a key enzyme in the metabolism of organophosphates. PON1 can inactivate some organophosphates through hydrolysis. PON1 hydrolyzes the active metabolites in several organophosphates insecticides as well as, nerve agents such as soman, sarin, and VX. The presence of PON1 polymorphisms causes there to be different enzyme levels and catalytic efficiency of this esterase, which in turn suggests that different individuals may be more susceptible to the toxic effect of organophosphate exposure (T3DB). ATP is an adenosine 5-phosphate in which the 5-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways. It has a role as a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5-phosphate and a purine ribonucleoside 5-triphosphate. It is a conjugate acid of an ATP(3-). An adenine nucleotide containing three phosphate groups esterified to the sugar moiety. In addition to its crucial roles in metabolism adenosine triphosphate is a neurotransmitter. Adenosine triphosphate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Adenosine-5-triphosphate is a natural product found in Chlamydomonas reinhardtii, Arabidopsis thaliana, and other organisms with data available. Adenosine Triphosphate is an adenine nucleotide comprised of three phosphate groups esterified to the sugar moiety, found in all living cells. Adenosine triphosphate is involved in energy production for metabolic processes and RNA synthesis. In addition, this substance acts as a neurotransmitter. In cancer studies, adenosine triphosphate is synthesized to examine its use to decrease weight loss and improve muscle strength. Adenosine triphosphate (ATP) is a nucleotide consisting of a purine base (adenine) attached to the first carbon atom of ribose (a pentose sugar). Three phosphate groups are esterified at the fifth carbon atom of the ribose. ATP is incorporated into nucleic acids by polymerases in the processes of DNA replication and transcription. ATP contributes to cellular energy charge and participates in overall energy balance, maintaining cellular homeostasis. ATP can act as an extracellular signaling molecule via interactions with specific purinergic receptors to mediate a wide variety of processes as diverse as neurotransmission, inflammation, apoptosis, and bone remodelling. Extracellular ATP and its metabolite adenosine have also been shown to exert a variety of effects on nearly every cell type in human skin, and ATP seems to play a direct role in triggering skin inflammatory, regenerative, and fibrotic responses to mechanical injury, an indirect role in melanocyte proliferation and apoptosis, and a complex role in Langerhans cell-directed adaptive immunity. During exercise, intracellular homeostasis depends on the matching of adenosine triphosphate (ATP) supply and ATP demand. Metabolites play a useful role in communicating the extent of ATP demand to the metabolic supply pathways. Effects as different as proliferation or differentiation, chemotaxis, release of cytokines or lysosomal constituents, and generation of reactive oxygen or nitrogen species are elicited upon stimulation of blood cells with extracellular ATP. The increased concentration of adenosine triphosphate (ATP) in erythrocytes from patients with chronic renal failure (CRF) has been observed in many studies but the mechanism leading to these abnormalities still is controversial. (A3367, A3368, A3369, A3370, A3371). Adenosine triphosphate is a metabolite found in or produced by Saccharomyces cerevisiae. An adenine nucleotide containing three phosphate groups esterified to the sugar moiety. In addition to its crucial roles in metabolism adenosine triphosphate is a neurotransmitter. Adenosine triphosphate (ATP) is a nucleotide consisting of a purine base (adenine) attached to the first carbon atom of ribose (a pentose sugar). Three phosphate groups are esterified at the fifth carbon atom of the ribose. ATP is incorporated into nucleic acids by polymerases in the processes of DNA replication and transcription. ATP contributes to cellular energy charge and participates in overall energy balance, maintaining cellular homeostasis. ATP can act as an extracellular signaling molecule via interactions with specific purinergic receptors to mediate a wide variety of processes as diverse as neurotransmission, inflammation, apoptosis, and bone remodelling. Extracellular ATP and its metabolite adenosine have also been shown to exert a variety of effects on nearly every cell type in human skin, and ATP seems to play a direct role in triggering skin inflammatory, regenerative, and fibrotic responses to mechanical injury, an indirect role in melanocyte proliferation and apoptosis, and a complex role in Langerhans cell-directed adaptive immunity. During exercise, intracellular homeostasis depends on the matching of adenosine triphosphate (ATP) supply and ATP demand. Metabolites play a useful role in communicating the extent of ATP demand to the metabolic supply pathways. Effects as different as proliferation or differentiation, chemotaxis, release of cytokines or lysosomal constituents, and generation of reactive oxygen or nitrogen species are elicited upon stimulation of blood cells with extracellular ATP. The increased concentration of adenosine triphosphate (ATP) in erythrocytes from patients with chronic renal failure (CRF) has been observed in many studies but the mechanism leading to these abnormalities still is controversial. (PMID: 15490415, 15129319, 14707763, 14696970, 11157473). 5′-ATP. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=56-65-5 (retrieved 2024-07-01) (CAS RN: 56-65-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Valencene

C15H24 (204.1878)

(+)-valencene is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin. Valencene is a natural product found in Xylopia sericea, Helichrysum odoratissimum, and other organisms with data available. Valencene is found in citrus. Valencene is a constituent of orange oil Valencene is a sesquiterpene isolated from Cyperus rotundus, possesses antiallergic, antimelanogenesis, anti-infammatory, and antioxidant activitivies. Valencene inhibits the exaggerated expression of Th2 chemokines and proinflammatory chemokines through blockade of the NF-κB pathway. Valencene is used to flavor foods and drinks[1][2][3].

Gamma-Linolenic acid

C18H30O2 (278.2246)

Gamma-linolenic acid is a C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an omega-6 fatty acid and a linolenic acid. It is a conjugate acid of a gamma-linolenate. Gamolenic acid, or gamma-linolenic acid (γ-Linolenic acid) or GLA, is an essential fatty acid (EFA) comprised of 18 carbon atoms with three double bonds that is most commonly found in human milk and other botanical sources. It is an omega-6 polyunsaturated fatty acid (PUFA) also referred to as 18:3n-6; 6,9,12-octadecatrienoic acid; and cis-6, cis-9, cis-12- octadecatrienoic acid. Gamolenic acid is produced minimally in the body as the delta 6-desaturase metabolite of [DB00132]. It is converted to [DB00154], a biosynthetic precursor of monoenoic prostaglandins such as PGE1. While Gamolenic acid is found naturally in the fatty acid fractions of some plant seed oils, [DB11358] and [DB11238] are rich sources of gamolenic acid. Evening primrose oil has been investigated for clinical use in menopausal syndrome, diabetic neuropathy, and breast pain, where gamolenic acid is present at concentrations of 7-14\\\\\%. Gamolenic acid may be found in over-the-counter dietary supplements. Gamolenic acid is also found in some fungal sources and also present naturally in the form of triglycerides. Various clinical indications of gamolenic acid have been studied, including rheumatoid arthritis, atopic eczema, acute respiratory distress syndrome, asthma, premenstrual syndrome, cardiovascular disease, ulcerative colitis, ADHD, cancer, osteoporosis, diabetic neuropathy, and insomnia. gamma-Linolenic acid is a natural product found in Anemone cylindrica, Eurhynchium striatum, and other organisms with data available. Gamolenic Acid is a polyunsaturated long-chain fatty acid with an 18-carbon backbone and exactly three double bonds, originating from the 6th, 9th and 12th positions from the methyl end, with all double bonds in the cis- configuration. An omega-6 fatty acid produced in the body as the delta 6-desaturase metabolite of linoleic acid. It is converted to dihomo-gamma-linolenic acid, a biosynthetic precursor of monoenoic prostaglandins such as PGE1. (From Merck Index, 11th ed) gamma-Linolenic acid, also known as 18:3n6 or GLA, belongs to the class of organic compounds known as linoleic acids and derivatives. These are derivatives of linoleic acid. Linoleic acid is a polyunsaturated omega-6 18-carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. gamma-Linolenic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. gamma-Linolenic acid is an omega-6 fatty acid produced in the body as the delta 6-desaturase metabolite of linoleic acid. It is converted into dihomo-gamma-linolenic acid, a biosynthetic precursor of monoenoic prostaglandins such as PGE1 (PubChem). A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. gamma-Linolenic acid or GLA (γ-linolenic acid) (INN: gamolenic acid) is an n−6, or omega-6, fatty acid found primarily in seed oils. When acting on GLA, arachidonate 5-lipoxygenase produces no leukotrienes and the conversion by the enzyme of arachidonic acid to leukotrienes is inhibited. GLA is obtained from vegetable oils such as evening primrose (Oenothera biennis) oil (EPO), blackcurrant seed oil, borage seed oil, and hemp seed oil. GLA is also found in varying amounts in edible hemp seeds, oats, barley,[3] and spirulina.[4] Normal safflower (Carthamus tinctorius) oil does not contain GLA, but a genetically modified GLA safflower oil available in commercial quantities since 2011 contains 40\\\% GLA.[5] Borage oil contains 20\\\% GLA, evening primrose oil ranges from 8\\\% to 10\\\% GLA, and black-currant oil contains 15–20\\\%.[6] The human body produces GLA from linoleic acid (LA). This reaction is catalyzed by Δ6-desaturase (D6D), an enzyme that allows the creation of a double bond on the sixth carbon counting from the carboxyl terminus. LA is consumed sufficiently in most diets, from such abundant sources as cooking oils and meats. However, a lack of GLA can occur when there is a reduction of the efficiency of the D6D conversion (for instance, as people grow older or when there are specific dietary deficiencies) or in disease states wherein there is excessive consumption of GLA metabolites.[7] From GLA, the body forms dihomo-γ-linolenic acid (DGLA). This is one of the body's three sources of eicosanoids (along with AA and EPA.) DGLA is the precursor of the prostaglandin PGH1, which in turn forms PGE1 and the thromboxane TXA1. Both PGE11 and TXA1 are anti-inflammatory; thromboxane TXA1, unlike its series-2 variant, induces vasodilation, and inhibits platelet[8] consequently, TXA1 modulates (reduces) the pro-inflammatory properties of the thromboxane TXA2. PGE1 has a role in regulation of immune system function and is used as the medicine alprostadil. Unlike AA and EPA, DGLA cannot yield leukotrienes. However, it can inhibit the formation of pro-inflammatory leukotrienes from AA.[9] Although GLA is an n−6 fatty acid, a type of acid that is, in general, pro-inflammatory[citation needed], it has anti-inflammatory properties. (See discussion at Essential fatty acid interactions: The paradox of dietary GLA.) Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1].

Mezerein

C38H38O10 (654.2465)

Crystals or white powder. (NTP, 1992) Mezerein is a diterpenoid. D009676 - Noxae > D002273 - Carcinogens D000970 - Antineoplastic Agents

(E)-methyl ester 3-phenyl-2-propenoic acid

C10H10O2 (162.0681)

Flavouring compound [Flavornet] Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1].

2-Aminoisobutyric acid

C4H9NO2 (103.0633)

2-Aminoisobutyric acid, also known as alpha-methylalanine or a-aminoisobutanoate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2-Aminoisobutyric acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Aminoisobutyric acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 2-Aminoisobutyric acid has been detected, but not quantified in cow milk. Aminoisobutyric acid is a nonprotein amino acid (is an end product of pyrimidine metabolism) excreted in the urine of about 5\\\\\% of healthy individuals (PMID 14806475), and high excretion is an autosomal recessive phenotype (PMID 13058271). 2-aminoisobutyric acid is a rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. It is functionally related to a propionic acid and an isobutyric acid. It is a tautomer of a 2-aminoisobutanoic acid zwitterion. 2-Aminoisobutyric acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Aminoisobutyric acid is a nonprotein amino acid (is an end product of pyrimidine metabolism) excreted in the urine of about 5\\\\\% of healthy individuals (PMID 14806475), and high excretion is an autosomal recessive phenotype (PMID 13058271) [HMDB] A rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. Aminoisobutyric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=765258-64-8 (retrieved 2024-07-01) (CAS RN: 62-57-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). NSC 16590 inhibits the production of endogenous ethylene in the cotyledonary segments of cocklebur. NSC 16590 inhibits the production of endogenous ethylene in the cotyledonary segments of cocklebur.

Prometryn

C10H19N5S (241.1361)

CONFIDENCE standard compound; INTERNAL_ID 861; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8564; ORIGINAL_PRECURSOR_SCAN_NO 8559 CONFIDENCE standard compound; INTERNAL_ID 861; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8550; ORIGINAL_PRECURSOR_SCAN_NO 8549 CONFIDENCE standard compound; INTERNAL_ID 861; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8580; ORIGINAL_PRECURSOR_SCAN_NO 8577 CONFIDENCE standard compound; INTERNAL_ID 861; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8544; ORIGINAL_PRECURSOR_SCAN_NO 8542 CONFIDENCE standard compound; INTERNAL_ID 861; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8540; ORIGINAL_PRECURSOR_SCAN_NO 8538 CONFIDENCE standard compound; INTERNAL_ID 861; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8686; ORIGINAL_PRECURSOR_SCAN_NO 8681 CONFIDENCE standard compound; INTERNAL_ID 4037 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Terbuthylazine

C9H16ClN5 (229.1094)

CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9075; ORIGINAL_PRECURSOR_SCAN_NO 9073 CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9016; ORIGINAL_PRECURSOR_SCAN_NO 9014 CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9020; ORIGINAL_PRECURSOR_SCAN_NO 9018 CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9092; ORIGINAL_PRECURSOR_SCAN_NO 9087 CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9043; ORIGINAL_PRECURSOR_SCAN_NO 9041 CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9038; ORIGINAL_PRECURSOR_SCAN_NO 9037 CONFIDENCE standard compound; INTERNAL_ID 3676 CONFIDENCE standard compound; INTERNAL_ID 8413 CONFIDENCE standard compound; INTERNAL_ID 4032 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

(RS)-3,5-DHPG

C8H9NO4 (183.0532)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018690 - Excitatory Amino Acid Agonists DHPG ((RS)-3,5-DHPG) is an amino acid, which acts as a selective and potent agonist of group I mGluR (mGluR 1 and mGluR 5), shows no effect on Group II or Group III mGluRs[1]. DHPG ((RS)-3,5-DHPG) is also an effective antagonist of mGluRs linked to phospholipase D[2].

Adenosine monophosphate

C10H14N5O7P (347.0631)

Adenosine monophosphate, also known as adenylic acid or amp, is a member of the class of compounds known as purine ribonucleoside monophosphates. Purine ribonucleoside monophosphates are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Adenosine monophosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Adenosine monophosphate can be found in a number of food items such as kiwi, taro, alaska wild rhubarb, and skunk currant, which makes adenosine monophosphate a potential biomarker for the consumption of these food products. Adenosine monophosphate can be found primarily in most biofluids, including blood, feces, cerebrospinal fluid (CSF), and urine, as well as throughout all human tissues. Adenosine monophosphate exists in all living species, ranging from bacteria to humans. In humans, adenosine monophosphate is involved in several metabolic pathways, some of which include josamycin action pathway, methacycline action pathway, nevirapine action pathway, and aspartate metabolism. Adenosine monophosphate is also involved in several metabolic disorders, some of which include hyperornithinemia-hyperammonemia-homocitrullinuria [hhh-syndrome], molybdenum cofactor deficiency, xanthinuria type I, and mitochondrial DNA depletion syndrome. Adenosine monophosphate is a drug which is used for nutritional supplementation, also for treating dietary shortage or imbalanc. Adenosine monophosphate, also known as 5-adenylic acid and abbreviated AMP, is a nucleotide that is found in RNA. It is an ester of phosphoric acid with the nucleoside adenosine. AMP consists of the phosphate group, the pentose sugar ribose, and the nucleobase adenine. AMP can be produced during ATP synthesis by the enzyme adenylate kinase. AMP has recently been approved as a Bitter Blocker additive to foodstuffs. When AMP is added to bitter foods or foods with a bitter aftertaste it makes them seem sweeter. This potentially makes lower calorie food products more palatable. [Spectral] AMP (exact mass = 347.06308) and Guanine (exact mass = 151.04941) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) and Glutathione disulfide (exact mass = 612.15196) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] AMP (exact mass = 347.06308) and Glutathione disulfide (exact mass = 612.15196) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] AMP (exact mass = 347.06308) and Adenine (exact mass = 135.0545) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Adenosine monophosphate. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=67583-85-1 (retrieved 2024-07-01) (CAS RN: 61-19-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Adenosine monophosphate is a key cellular metabolite regulating energy homeostasis and signal transduction. Adenosine monophosphate is a key cellular metabolite regulating energy homeostasis and signal transduction. Adenosine monophosphate is a key cellular metabolite regulating energy homeostasis and signal transduction.

Adenosine diphosphate

C10H15N5O10P2 (427.0294)

Adenosine diphosphate (ADP), also known as adenosine pyrophosphate (APP), is an important organic compound in metabolism and is essential to the flow of energy in living cells. ADP consists of three important structural components: a sugar backbone attached to adenine and two phosphate groups bonded to the 5 carbon atom of ribose. The diphosphate group of ADP is attached to the 5’ carbon of the sugar backbone, while the adenine attaches to the 1’ carbon. ADP belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. It is an ester of pyrophosphoric acid with the nucleotide adenine. Adenosine diphosphate is a nucleotide. ADP exists in all living species, ranging from bacteria to humans. In humans, ADP is involved in d4-gdi signaling pathway. ADP is the product of ATP dephosphorylation by ATPases. ADP is converted back to ATP by ATP synthases. ADP consists of the pyrophosphate group, the pentose sugar ribose, and the nucleobase adenine. Adenosine diphosphate, abbreviated ADP, is a nucleotide. It is an ester of pyrophosphoric acid with the nucleotide adenine. ADP consists of the pyrophosphate group, the pentose sugar ribose, and the nucleobase adenine. 5′-ADP. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=58-64-0 (retrieved 2024-07-01) (CAS RN: 58-64-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Adenosine 5'-diphosphate (Adenosine diphosphate) is a nucleoside diphosphate. Adenosine 5'-diphosphate is the product of ATP dephosphorylation by ATPases. Adenosine 5'-diphosphate induces human platelet aggregation and inhibits stimulated adenylate cyclase by an action at P2T-purinoceptors. Adenosine 5'-diphosphate (Adenosine diphosphate) is a nucleoside diphosphate. Adenosine 5'-diphosphate is the product of ATP dephosphorylation by ATPases. Adenosine 5'-diphosphate induces human platelet aggregation and inhibits stimulated adenylate cyclase by an action at P2T-purinoceptors.

(4-Aminobutyl)guanidine

C5H14N4 (130.1218)

Agmatine ((4-aminobutyl)guanidine, NH2-CH2-CH2-CH2-CH2-NH-C(-NH2)(=NH)) is the decarboxylation product of the amino acid arginine and is an intermediate in polyamine biosynthesis. It is a putative neurotransmitter. It is synthesized in the brain, stored in synaptic vesicles, accumulated by uptake, released by membrane depolarization, and inactivated by agmatinase. Agmatine binds to 2-adrenergic receptor and imidazoline binding sites, and blocks NMDA receptors and other cation ligand-gated channels. Agmatine inhibits nitric oxide synthase (NOS), and induces the release of some peptide hormones. Treatment with exogenous agmatine exerts neuroprotective effects in animal models of neurotrauma. -- Wikipedia; Agmatine ((4-aminobutyl)guanidine, NH2-CH2-CH2-CH2-CH2-NH-C(-NH2)(=NH)) is the decarboxylation product of the amino acid arginine and is an intermediate in polyamine biosynthesis. It is discussed as a putative neurotransmitter. It is synthesized in the brain, stored in synaptic vesicles, accumulated by uptake, released by membrane depolarization, and inactivated by agmatinase. Agmatine binds to ?2-adrenergic receptor and imidazoline binding sites, and blocks NMDA receptors and other cation ligand-gated channels. Agmatine inhibits nitric oxide synthase (NOS), and induces the release of some peptide hormones. Agmatine is found in many foods, some of which are fruits, kohlrabi, carob, and burdock. Agmatine ((4-aminobutyl)guanidine, NH2-CH2-CH2-CH2-CH2-NH-C(-NH2)(=NH)) is the decarboxylation product of the amino acid arginine and is an intermediate in polyamine biosynthesis. It is a putative neurotransmitter. It is synthesized in the brain, stored in synaptic vesicles, accumulated by uptake, released by membrane depolarization, and inactivated by agmatinase. Agmatine binds to 2-adrenergic receptor and imidazoline binding sites, and blocks NMDA receptors and other cation ligand-gated channels. Agmatine inhibits nitric oxide synthase (NOS), and induces the release of some peptide hormones. Treatment with exogenous agmatine exerts neuroprotective effects in animal models of neurotrauma. Agmatine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=306-60-5 (retrieved 2024-07-01) (CAS RN: 306-60-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Dihomo-gamma-linolenic acid

C20H34O2 (306.2559)

8,11,14-Eicosatrienoic acid is a 20-carbon-chain omega-6 fatty acid, unsaturated at positions 8, 11, and 14. It differs from arachidonic acid (5,8,11,14-eicosatetraenoic acid) only at position 5. 8,11,14-Eicosatrienoic acid is also known as Dihomo-gamma-linolenic acid (DGLA). In physiological literature, it is given the name 20:3(n-6). DGLA is the elongation product of the 18 carbon gamma-linolenic acid (GLA). DGLA can be converted into prostaglandin E1 (PGE1). PGE1 inhibits platelet aggregation and also exerts a vasodilatory effect. DGLA competes with arachadonic acid for COX and lipoxygenase, inhibiting the production of arachadonic acids eicosanoids [HMDB] 8,11,14-Eicosatrienoic acid is a 20-carbon-chain omega-6 fatty acid, unsaturated at positions 8, 11, and 14. It differs from arachidonic acid (5,8,11,14-eicosatetraenoic acid) only at position 5. 8,11,14-Eicosatrienoic acid is also known as Dihomo-gamma-linolenic acid (DGLA). In physiological literature, it is given the name 20:3(n-6). DGLA is the elongation product of the 18 carbon gamma-linolenic acid (GLA). DGLA can be converted into prostaglandin E1 (PGE1). PGE1 inhibits platelet aggregation and also exerts a vasodilatory effect. DGLA competes with arachadonic acid for COX and lipoxygenase, inhibiting the production of arachadonic acids eicosanoids. Dihomo-γ-linolenic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=1783-84-2 (retrieved 2024-07-01) (CAS RN: 1783-84-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Sphinganine

C18H39NO2 (301.2981)

Sphinganine, also known as c18-dihydrosphingosine or safingol, is a member of the class of compounds known as 1,2-aminoalcohols. 1,2-aminoalcohols are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Thus, sphinganine is considered to be a sphingoid base lipid molecule. Sphinganine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sphinganine can be found in a number of food items such as agar, biscuit, herbs and spices, and pasta, which makes sphinganine a potential biomarker for the consumption of these food products. Sphinganine can be found primarily in blood, feces, and urine, as well as throughout most human tissues. Sphinganine exists in all eukaryotes, ranging from yeast to humans. In humans, sphinganine is involved in few metabolic pathways, which include globoid cell leukodystrophy, metachromatic leukodystrophy (MLD), and sphingolipid metabolism. Sphinganine is also involved in few metabolic disorders, which include fabry disease, gaucher disease, and krabbe disease. Moreover, sphinganine is found to be associated with pregnancy. Sphinganine is a lyso-sphingolipid protein kinase inhibitor. It has the molecular formula C18H39NO2 and is a colorless solid. Medicinally, safingol has demonstrated promising anticancer potential as a modulator of multi-drug resistance and as an inducer of necrosis. The administration of safingol alone has not been shown to exert a significant effect on tumor cell growth. However, preclinical and clinical studies have shown that combining safingol with conventional chemotherapy agents such as fenretinide, vinblastine, irinotecan and mitomycin C can dramatically potentiate their antitumor effects. Currently in Phase I clinical trials, it is believed to be safe to co-administer with cisplatin . Sphinganine belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Thus, sphinganine is considered to be a sphingoid base lipid molecule. Sphinganine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Sphinganine exists in all living species, ranging from bacteria to humans. Within humans, sphinganine participates in a number of enzymatic reactions. In particular, sphinganine can be converted into 3-dehydrosphinganine through its interaction with the enzyme 3-ketodihydrosphingosine reductase. In addition, sphinganine can be converted into sphinganine 1-phosphate; which is catalyzed by the enzyme sphingosine kinase 2. Outside of the human body, sphinganine has been detected, but not quantified in, several different foods, such as Mexican oregano, jostaberries, winter squash, angelica, and epazotes. This could make sphinganine a potential biomarker for the consumption of these foods. Sphinganine blocks postlysosomal cholesterol transport by inhibiting low-density lipoprotein-induced esterification of cholesterol and causing unesterified cholesterol to accumulate in perinuclear vesicles. It has been suggested that endogenous sphinganine may inhibit cholesterol transport in Niemann-Pick Type C (NPC) disease (PMID: 1817037). D004791 - Enzyme Inhibitors KEIO_ID D078 D-Erythro-dihydrosphingosin directly inhibits cytosolic phospholipase A2α (cPLA2α) activity. D-Erythro-dihydrosphingosin directly inhibits cytosolic phospholipase A2α (cPLA2α) activity.

Levorphanol

C17H23NO (257.178)

Levorphanol is only found in individuals that have used or taken this drug. It is a narcotic analgesic that may be habit-forming. It is nearly as effective orally as by injection. [PubChem]Like other mu-agonist opioids it is believed to act at receptors in the periventricular and periaqueductal gray matter in both the brain and spinal cord to alter the transmission and perception of pain. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics

Indomethacin

C19H16ClNO4 (357.0768)

Indomethacin is a non-steroidal antiinflammatory agent (NSAIA) with antiinflammatory, analgesic and antipyretic activity. Its pharmacological effect is thought to be mediated through inhibition of the enzyme cyclooxygenase (COX), the enzyme responsible for catalyzes the rate-limiting step in prostaglandin synthesis via the arachidonic acid pathway. CONFIDENCE standard compound; INTERNAL_ID 1033; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9631; ORIGINAL_PRECURSOR_SCAN_NO 9627 CONFIDENCE standard compound; INTERNAL_ID 1033; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9618; ORIGINAL_PRECURSOR_SCAN_NO 9614 CONFIDENCE standard compound; INTERNAL_ID 1033; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9602; ORIGINAL_PRECURSOR_SCAN_NO 9599 CONFIDENCE standard compound; INTERNAL_ID 1033; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9606; ORIGINAL_PRECURSOR_SCAN_NO 9605 CONFIDENCE standard compound; INTERNAL_ID 1033; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9610; ORIGINAL_PRECURSOR_SCAN_NO 9609 CONFIDENCE standard compound; INTERNAL_ID 1033; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9598; ORIGINAL_PRECURSOR_SCAN_NO 9596 M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D018501 - Antirheumatic Agents > D006074 - Gout Suppressants C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor C - Cardiovascular system > C01 - Cardiac therapy CONFIDENCE standard compound; EAWAG_UCHEM_ID 207 CONFIDENCE standard compound; INTERNAL_ID 2714 CONFIDENCE standard compound; INTERNAL_ID 8611 D000893 - Anti-Inflammatory Agents D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

L-2,4-diaminobutyric acid

C4H10N2O2 (118.0742)

L-3-Amino-isobutanoic acid is a component of branched-chain amino acid biosynthesis and metabolism. It can also be used in pyrimidine metabolism. L-3-Amino-isobutanoic acid is produced from S-methylmalonate semialdehyde by the enzyme 4-aminobutyrate aminotransferase. KEIO_ID D038 L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.

3-Sulfinoalanine

C3H7NO4S (153.0096)

3-Sulfinoalanine or cysteinesulfinic acid is a N-methyl-D-aspartate agonist. It is a product of cysteine dioxygenase or CDO [EC 1.13.11.20]. In humans cysteine catabolism is tightly regulated via regulation of cysteine dioxygenase (CDO) levels in the liver, with the turnover of CDO protein being dramatically decreased when intracellular cysteine levels increase. This occurs in response to changes in the intracellular cysteine concentration via changes in the rate of CDO ubiquitination and degradation. Expressed at high levels in the liver with lower levels in the kidney, brain, and lung, cysteine dioxygenase catalyzes the addition of molecular oxygen to the sulfhydryl group of cysteine, yielding cysteinesulfinic acid. The oxidative catabolism of cysteine to cysteinesulfinate by CDO represents an irreversible loss of cysteine from the free amino acid pool. Once generated, cysteinesulfinate is shuttled into several pathways including hypotaurine/taurine synthesis, sulfite/sulfate production, and the generation of pyruvate. [HMDB] 3-Sulfinoalanine or cysteinesulfinic acid is an N-methyl-D-aspartate agonist. It is a product of cysteine dioxygenase or CDO (EC 1.13.11.20). In humans, cysteine catabolism is tightly regulated via regulation of cysteine dioxygenase (CDO) levels in the liver, with the turnover of CDO protein being dramatically decreased when intracellular cysteine levels increase. This occurs in response to changes in the intracellular cysteine concentration via changes in the rate of CDO ubiquitination and degradation. Expressed at high levels in the liver with lower levels in the kidney, brain, and lung, cysteine dioxygenase catalyzes the addition of molecular oxygen to the sulfhydryl group of cysteine, yielding cysteinesulfinic acid. The oxidative catabolism of cysteine to cysteinesulfinate by CDO represents an irreversible loss of cysteine from the free amino acid pool. Once generated, cysteinesulfinate is shuttled into several pathways including hypotaurine/taurine synthesis, sulfite/sulfate production, and the generation of pyruvate. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and L-Isoleucine (exact mass = 131.09463) and alpha-D-Glucose 6-phosphate (exact mass = 260.02972) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and alpha-D-Glucose 6-phosphate (exact mass = 260.02972) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and sn-Glycerol 3-phosphate (exact mass = 172.01367) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. KEIO_ID C015 L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

L-Methionine

C5H11NO2S (149.051)

Methionine (Met), also known as L-methionine, is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. Methionine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Methionine is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, non-polar amino acid. Methionine is an essential amino acid (there are 9 essential amino acids), meaning the body cannot synthesize it, and it must be obtained from the diet. It is required for normal growth and development of humans, other mammals, and avian species. In addition to being a substrate for protein synthesis, methionine is an intermediate in transmethylation reactions, serving as the major methyl group donor in vivo, including the methyl groups for DNA and RNA intermediates. Methionine is a methyl acceptor for 5-methyltetrahydrofolate-homocysteine methyltransferase (methionine synthase), the only reaction that allows for the recycling of this form of folate, and is also a methyl acceptor for the catabolism of betaine. Methionine is the metabolic precursor for cysteine. Only the sulfur atom from methionine is transferred to cysteine; the carbon skeleton of cysteine is donated by serine (PMID: 16702340 ). There is a general consensus concerning normal sulfur amino acid (SAA) requirements. WHO recommendations amount to 13 mg/kg per 24 h in healthy adults. This amount is roughly doubled in artificial nutrition regimens. In disease or after trauma, requirements may be altered for methionine, cysteine, and taurine. Although in specific cases of congenital enzyme deficiency, prematurity, or diminished liver function, hypermethioninemia or hyperhomocysteinemia may occur, SAA supplementation can be considered safe in amounts exceeding 2-3 times the minimum recommended daily intake. Apart from some very specific indications (e.g. acetaminophen poisoning) the usefulness of SAA supplementation is not yet established (PMID: 16702341 ). Methionine is known to exacerbate psychopathological symptoms in schizophrenic patients, but there is no evidence of similar effects in healthy subjects. The role of methionine as a precursor of homocysteine is the most notable cause for concern. Acute doses of methionine can lead to acute increases in plasma homocysteine, which can be used as an index of the susceptibility to cardiovascular disease. Sufficiently high doses of methionine can actually result in death. Longer-term studies in adults have indicated no adverse consequences of moderate fluctuations in dietary methionine intake, but intakes higher than 5 times the normal amount resulted in elevated homocysteine levels. These effects of methionine on homocysteine and vascular function are moderated by supplements of vitamins B-6, B-12, C, and folic acid (PMID: 16702346 ). When present in sufficiently high levels, methionine can act as an atherogen and a metabotoxin. An atherogen is a compound that when present at chronically high levels causes atherosclerosis and cardiovascular disease. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of methionine are associated with at least ten inborn errors of metabolism, including cystathionine beta-synthase deficiency, glycine N-methyltransferase deficiency, homocystinuria, tyrosinemia, galactosemia, homocystinuria-megaloblastic anemia due to defects in cobalamin metabolism, methionine adenosyltransferase deficiency, methylenetetrahydrofolate reductase deficiency, and S-adenosylhomocysteine (SAH) hydrolase deficiency. Chronically elevated levels of methionine in infants can lead to intellectual disability and othe... [Spectral] L-Methionine (exact mass = 149.05105) and Adenosine (exact mass = 267.09675) and S-Adenosyl-L-homocysteine (exact mass = 384.12159) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] L-Methionine (exact mass = 149.05105) and Tyramine (exact mass = 137.08406) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. l-Methionine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=63-68-3 (retrieved 2024-07-01) (CAS RN: 63-68-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Methionine is the L-isomer of Methionine, an essential amino acid for human development. Methionine acts as a hepatoprotectant. L-Methionine is the L-isomer of Methionine, an essential amino acid for human development. Methionine acts as a hepatoprotectant.

Scopolamine

C17H21NO4 (303.1471)

Scopolamine, also known as hyoscine, is a tropane alkaloid drug obtained from plants of the family Solanaceae (nightshades), such as henbane or jimson weed (Datura species). It is part of the secondary metabolites of plants. Scopolamine is used criminally as a date rape drug and as an aid to robbery, the most common act being the clandestine drugging of a victims drink. It is preferred because it induces retrograde amnesia, or an inability to recall events prior to its administration. Victims of this crime are often admitted to a hospital in police custody, under the assumption that the patient is experiencing a psychotic episode. A telltale sign is a fever accompanied by a lack of sweat. An alkaloid from Solanaceae, especially Datura metel L. and Scopola carniolica. Scopolamine and its quaternary derivatives act as antimuscarinics like atropine, but may have more central nervous system effects. Among the many uses are as an anesthetic premedication, in urinary incontinence, in motion sickness, as an antispasmodic, and as a mydriatic and cycloplegic. Scopolamine, also known as hyoscine, is a tropane alkaloid drug obtained from plants of the family Solanaceae (nightshades), such as henbane or jimson weed (Datura species). It is part of the secondary metabolites of plants. A - Alimentary tract and metabolism > A04 - Antiemetics and antinauseants > A04A - Antiemetics and antinauseants S - Sensory organs > S01 - Ophthalmologicals > S01F - Mydriatics and cycloplegics > S01FA - Anticholinergics C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D009184 - Mydriatics C78283 - Agent Affecting Organs of Special Senses > C29706 - Mydriatic Agent N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents KEIO_ID S040; [MS2] KO009233 KEIO_ID S040

Buspirone

C21H31N5O2 (385.2478)

Buspirone is only found in individuals that have used or taken this drug. It is an anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam. [PubChem]Buspirone binds to 5-HT type 1A serotonin receptors on presynaptic neurons in the dorsal raphe and on postsynaptic neurons in the hippocampus, thus inhibiting the firing rate of 5-HT-containing neurons in the dorsal raphe. Buspirone also binds at dopamine type 2 (DA2) receptors, blocking presynaptic dopamine receptors. Buspirone increases firing in the locus ceruleus, an area of brain where norepinephrine cell bodies are found in high concentration. The net result of buspirone actions is that serotonergic activity is suppressed while noradrenergic and dopaminergic cell firing is enhanced. CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6951; ORIGINAL_PRECURSOR_SCAN_NO 6950 CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6947; ORIGINAL_PRECURSOR_SCAN_NO 6945 CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6914; ORIGINAL_PRECURSOR_SCAN_NO 6912 CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6879; ORIGINAL_PRECURSOR_SCAN_NO 6877 CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6955; ORIGINAL_PRECURSOR_SCAN_NO 6953 CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6922; ORIGINAL_PRECURSOR_SCAN_NO 6920 D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BE - Azaspirodecanedione derivatives D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent Buspirone is an orally active 5-HT1A receptor agonist, and a dopamine D2 autoreceptorsant antagonist. Buspirone is an anxiolytic agent, and can be used for the generalized anxiety disorder research[1].

Desipramine

C18H22N2 (266.1783)

Desipramine hydrochloride is a dibenzazepine-derivative tricyclic antidepressant (TCA). TCAs are structurally similar to phenothiazines. They contain a tricyclic ring system with an alkyl amine substituent on the central ring. In non-depressed individuals, desipramine does not affect mood or arousal, but may cause sedation. In depressed individuals, desipramine exerts a positive effect on mood. TCAs are potent inhibitors of serotonin and norepinephrine reuptake. Secondary amine TCAs, such as desipramine and nortriptyline, are more potent inhibitors of norepinephrine reuptake than tertiary amine TCAs, such as amitriptyline and doxepine. TCAs also down-regulate cerebral cortical β-adrenergic receptors and sensitize post-synaptic serotonergic receptors with chronic use. The antidepressant effects of TCAs are thought to be due to an overall increase in serotonergic neurotransmission. TCAs also block histamine-H₁ receptors, α₁-adrenergic receptors and muscarinic receptors, which accounts for their sedative, hypotensive and anticholinergic effects (e.g. blurred vision, dry mouth, constipation, urinary retention), respectively. See toxicity section below for a complete listing of side effects. Desipramine exerts less anticholinergic and sedative side effects compared to tertiary amine TCAs, such as amitriptyline and clomipramine. Desipramine may be used to treat depression, neuropathic pain (unlabeled use), agitation and insomnia (unlabeled use) and attention-deficit hyperactivity disorder (unlabeled use). N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators D004791 - Enzyme Inhibitors

Diazepam

C16H13ClN2O (284.0716)

Diazepam is a benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of gamma-aminobutyric acid activity. It is used in the treatment of severe anxiety disorders, as a hypnotic in the short-term management of insomnia, as a sedative and premedicant, as an anticonvulsant, and in the management of alcohol withdrawal syndrome. (From Martindale, The Extra Pharmacopoeia, 30th ed, p589). Diazepam, first marketed as Valium by Hoffmann-La Roche, is a benzodiazepine derivative drug. It is commonly used for treating anxiety, insomnia, seizures including status epilepticus, muscle spasms (such as in cases of tetanus), restless legs syndrome, alcohol withdrawal, benzodiazepine withdrawal and Ménières disease. Diazepam is found in potato and common wheat. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D005765 - Gastrointestinal Agents > D000932 - Antiemetics CONFIDENCE standard compound; EAWAG_UCHEM_ID 2626 CONFIDENCE standard compound; INTERNAL_ID 4084 CONFIDENCE standard compound; INTERNAL_ID 1608 CONFIDENCE standard compound; INTERNAL_ID 8560

Tridemorph

C19H39NO (297.3031)

Systemic eradicant cereal fungicide Tridemorph is a fungicide. It was developed in the 1960s by the German multinational BASF who sell tridemorph under the trade name Calixin. It is used to control the fungus Erysiphe graminis in cereals, Mycosphaerella species in bananas, and Caticum solmonicolor in tea. Tridemorph is applied onto many crops across the world, but very little data on usage and production is in the public domain. In high doses it has been shown to have teratogenic effects. These effect are manifested in edemas, hemorrhages, hematomas, abnormal development of the brain (hydrocephalia), visceral cranium (micrognathia, cleft palate) and genitourinary system (hydronephrosis), in decreased size of pelvic bones, shoulder girdle, front and hind limbs, etc. (PMID 7324433

mescaline

C11H17NO3 (211.1208)

D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens

Angiotensin IV

C40H54N8O8 (774.4064)

Angiotensin IV is one of the N-terminal angiotensin degradation products of angiotensin II. Angiotensin IV (AngIV) mediates important physiologic functions in the central nervous system, including blood flow regulation, processes underlying to learning and memory, and presents anticonvulsant activity. The presence of AngIV-specific binding sites has been identified in various mammalian tissues, including blood vessels, heart, kidney, and brain. Besides the presence of AngIV binding sites in the cardiovascular system, the major AngIV synthesizing enzymes aminopeptidase N (APN) and aminopeptidase B (APB) are also expressed in different cell types of this system. AngIV activates several protein kinases, including phosphatidylinositol 3 kinase, PI-dependent kinase-1, extracellular signal-related kinases (ERK), protein kinase B-α/Akt, and p70 ribosomal S6 kinase. AngIV could contribute to vascular damage, increasing the production of monocyte chemoattractant protein-1, the main chemokine involved in monocyte recruitment, and up-regulates the expression of the adhesion molecule intercellular adhesion molecule-1 that is involved in the attachment and transmigration of circulating cells into the damaged tissue. (PMID: 17210474) [HMDB] Angiotensin IV is one of the N-terminal angiotensin degradation products of angiotensin II. Angiotensin IV (AngIV) mediates important physiologic functions in the central nervous system, including blood flow regulation, processes underlying to learning and memory, and presents anticonvulsant activity. The presence of AngIV-specific binding sites has been identified in various mammalian tissues, including blood vessels, heart, kidney, and brain. Besides the presence of AngIV binding sites in the cardiovascular system, the major AngIV synthesizing enzymes aminopeptidase N (APN) and aminopeptidase B (APB) are also expressed in different cell types of this system. AngIV activates several protein kinases, including phosphatidylinositol 3 kinase, PI-dependent kinase-1, extracellular signal-related kinases (ERK), protein kinase B-α/Akt, and p70 ribosomal S6 kinase. AngIV could contribute to vascular damage, increasing the production of monocyte chemoattractant protein-1, the main chemokine involved in monocyte recruitment, and up-regulates the expression of the adhesion molecule intercellular adhesion molecule-1 that is involved in the attachment and transmigration of circulating cells into the damaged tissue. (PMID: 17210474). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Selegiline

C13H17N (187.1361)

A selective, irreversible inhibitor of Type B monoamine oxidase. It is used in newly diagnosed patients with Parkinsons disease. It may slow progression of the clinical disease and delay the requirement for levodopa therapy. It also may be given with levodopa upon onset of disability. (From AMA Drug Evaluations Annual, 1994, p385) The compound without isomeric designation is Deprenyl. [PubChem] INTERNAL_ID 948; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5917; ORIGINAL_PRECURSOR_SCAN_NO 5916 CONFIDENCE standard compound; INTERNAL_ID 948; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5948; ORIGINAL_PRECURSOR_SCAN_NO 5946 CONFIDENCE standard compound; INTERNAL_ID 948; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5965; ORIGINAL_PRECURSOR_SCAN_NO 5963 CONFIDENCE standard compound; INTERNAL_ID 948; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5911; ORIGINAL_PRECURSOR_SCAN_NO 5909 CONFIDENCE standard compound; INTERNAL_ID 948; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5941; ORIGINAL_PRECURSOR_SCAN_NO 5940 CONFIDENCE standard compound; INTERNAL_ID 948; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5953; ORIGINAL_PRECURSOR_SCAN_NO 5952 CONFIDENCE standard compound; INTERNAL_ID 948; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5917; ORIGINAL_PRECURSOR_SCAN_NO 5916 N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents > N04BD - Monoamine oxidase b inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors C471 - Enzyme Inhibitor > C667 - Monoamine Oxidase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 3275 CONFIDENCE standard compound; INTERNAL_ID 2119 D020011 - Protective Agents

Tolbutamide

C12H18N2O3S (270.1038)

Tolbutamide is an oral antihyperglycemic agent used for the treatment of non-insulin-dependent diabetes mellitus (NIDDM). It is structurally similar to acetohexamide, chlorpropamide and tolazamide and belongs to the sulfonylurea class of insulin secretagogues, which act by stimulating cells of the pancreas to release insulin. Sulfonylureas increase both basal insulin secretion and meal-stimulated insulin release. Medications in this class differ in their dose, rate of absorption, duration of action, route of elimination and binding site on their target pancreatic cell receptor. Sulfonylureas also increase peripheral glucose utilization, decrease hepatic gluconeogenesis and may increase the number and sensitivity of insulin receptors. Sulfonylureas are associated with weight gain, though less so than insulin. Due to their mechanism of action, sulfonylureas may cause hypoglycemia and require consistent food intake to decrease this risk. The risk of hypoglycemia is increased in elderly, debilitated and malnourished individuals. Tolbutamide appears to be metabolized in the liver. Tolbutamide and its metabolites are excreted in urine (75-85\\%) and feces. CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4159; ORIGINAL_PRECURSOR_SCAN_NO 4157 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8370; ORIGINAL_PRECURSOR_SCAN_NO 8367 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8423; ORIGINAL_PRECURSOR_SCAN_NO 8420 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8415; ORIGINAL_PRECURSOR_SCAN_NO 8413 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4159; ORIGINAL_PRECURSOR_SCAN_NO 4156 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4203; ORIGINAL_PRECURSOR_SCAN_NO 4202 ORIGINAL_ACQUISITION_NO 8354; CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_PRECURSOR_SCAN_NO 8351 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8415; ORIGINAL_PRECURSOR_SCAN_NO 8412 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4133; ORIGINAL_PRECURSOR_SCAN_NO 4130 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8326; ORIGINAL_PRECURSOR_SCAN_NO 8324 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8354; ORIGINAL_PRECURSOR_SCAN_NO 8351 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4161; ORIGINAL_PRECURSOR_SCAN_NO 4157 A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BB - Sulfonylureas C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C97936 - Sulfonylurea Antidiabetic Agent V - Various > V04 - Diagnostic agents > V04C - Other diagnostic agents > V04CA - Tests for diabetes D007004 - Hypoglycemic Agents

Verapamil

C27H38N2O4 (454.2831)

Verapamil is only found in individuals that have used or taken this drug. Verapamil is a calcium channel blocker that is a class IV anti-arrhythmia agent. [PubChem]Verapamil inhibits voltage-dependent calcium channels. Specifically, its effect on L-type calcium channels in the heart causes a reduction in ionotropy and chronotropy, thuis reducing heart rate and blood pressure. Verapamils mechanism of effect in cluster headache is thought to be linked to its calcium-channel blocker effect, but which channel subtypes are involved is presently not known. [PubChem] Calcium channel antagonists can be quite toxic. In the management of poisoning, early recognition is critical. Calcium channel antagonists are frequently prescribed, and the potential for serious morbidity and mortality with over dosage is significant. Ingestion of these agents should be suspected in any patient who presents in an overdose situation with unexplained hypotension and conduction abnormalities. The potential for toxicity should be noted in patients with underlying hepatic or renal dysfunction who are receiving therapeutic doses. (PMID 8213877). C - Cardiovascular system > C08 - Calcium channel blockers > C08D - Selective calcium channel blockers with direct cardiac effects > C08DA - Phenylalkylamine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker A calcium channel blocker that is a class IV anti-arrhythmia agent. -- Pubchem; COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents CONFIDENCE standard compound; INTERNAL_ID 8557 CONFIDENCE standard compound; INTERNAL_ID 2260 CONFIDENCE standard compound; INTERNAL_ID 4081 D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker KEIO_ID V021; [MS2] KO009311 Corona-virus KEIO_ID V021 Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

N-acetylneuraminate

C11H19NO9 (309.106)

Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID A018; [MS2] KO008824 KEIO_ID A018 N-Acetylneuraminic acid is a sialic acid monosaccharide ubiquitous on cell membrane glycoproteins and glycolipids of mammalian cell ganglioglycerides, which plays a biological role in neurotransmission, leukocyte vasodilation, and viral or bacterial infection.

Nifedipine

C17H18N2O6 (346.1165)

Nifedipine has been formulated as both a long- and short-acting 1,4-dihydropyridine calcium channel blocker. It acts primarily on vascular smooth muscle cells by stabilizing voltage-gated L-type calcium channels in their inactive conformation. By inhibiting the influx of calcium in smooth muscle cells, nifedipine prevents calcium-dependent myocyte contraction and vasoconstriction. A second proposed mechanism for the drugs vasodilatory effects involves pH-dependent inhibition of calcium influx via inhibition of smooth muscle carbonic anhydrase. Nifedipine is used to treat hypertension and chronic stable angina. C - Cardiovascular system > C08 - Calcium channel blockers > C08C - Selective calcium channel blockers with mainly vascular effects > C08CA - Dihydropyridine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Uridine diphosphate glucose

C15H24N2O17P2 (566.055)

Uridine diphosphate glucose, also known as UDP-glucose or UDP-alpha-D-glucose, belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Uridine diphosphate glucose exists in all living species, ranging from bacteria to plants to humans. Uridine diphosphate glucose is a key intermediate in carbohydrate metabolism. For instance, UDP-glucose is a precursor of glycogen and can be converted into UDP-galactose and UDP-glucuronic acid, which can then be used as substrates by the enzymes that make polysaccharides containing galactose and glucuronic acid. UDP-glucose can also be used as a precursor for the biosynthesis of sucrose, lipopolysaccharides and glycosphingolipids. Within humans, uridine diphosphate glucose participates in a number of enzymatic reactions. In particular, ceramide (D18:1/18:0) and uridine diphosphate glucose can be converted into glucosylceramide (D18:1/18:0) and uridine 5-diphosphate through the action of the enzyme ceramide glucosyltransferase. In addition, glucosylceramide (D18:1/18:0) and uridine diphosphate glucose can be biosynthesized from lactosylceramide (D18:1/18:0) and uridine 5-diphosphate through its interaction with the enzyme Beta-1,4-galactosyltransferase 6. A key intermediate in carbohydrate metabolism. Serves as a precursor of glycogen, can be metabolized into UDPgalactose and UDPglucuronic acid which can then be incorporated into polysaccharides as galactose and glucuronic acidand is also serves as a precursor of sucrose lipopolysaccharides, and glycosphingolipids.; It is a precursor of glycogen and can be converted into UDP-galactose and UDP-glucuronic acid, which can then be used as substrates by the enzymes that make polysaccharides containing galactose and glucuronic acid.; Uridine diphosphate glucose (uracil-diphosphate glucose, UDP-glucose) is a nucleotide sugar. It is involved in glycosyltransferase reactions in metabolism. Udp-glucose is found in many foods, some of which are skunk currant, black salsify, winter squash, and red algae. Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Wortmannin

C23H24O8 (428.1471)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D007329 - Insulin Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C2152 - Phosphatidylinositide 3-Kinase Inhibitor D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor D011838 - Radiation-Sensitizing Agents

Prostaglandin E1

C20H34O5 (354.2406)

Prostaglandin E1 (PGE1) is a potent endogenous vasodilator agent that increases peripheral blood flow. It inhibits platelet aggregation and has many other biological effects such as bronchodilation, mediation of inflammation, and various protective functions. The protective action of PGE1 has been shown on both experimental animal models of liver injury and patients with fulminant viral hepatitis. PGE1-treated cirrhotic rats had less hepatosplenomegaly, lower serum alanine aminotransferase levels and portal pressures, and higher arterial pressure than placebo-treated cirrhotic rats. There are several mechanisms of PGE1 hepatic cytoprotection: inhibiting T-cell mediated cytotoxicity, enhancing DNA synthesis of the injured liver after partial hepatectomy by stimulating cyclic AMP production, increasing ATP level in hepatic tissue to accelerate the recovery of mitochondrial respiratory function after reperfusion, and stabilizing membrane microviscosity. PGE1 is a prostanoid. The term prostanoid collectively describes prostaglandins, prostacyclins, and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They are derived from C-20 polyunsaturated fatty acids, mainly dihomo-γ-linolenic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2) (PMID: 11819590, 16986207). Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent and are able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis through receptor-mediated G-protein linked signalling pathways. Prostaglandin E1 (Alprostadil) is a prostanoid receptor ligand, with Kis of 1.1 nM, 2.1 nM, 10 nM, 33 nM and 36 nM for mouse EP3, EP4, EP2, IP and EP1, respectively. Prostaglandin E1 induces vasodilation and inhibits platelet aggregation. Prostaglandin E1 can be used as a vasodilator for the research of peripheral vascular diseases[1][2][3].

20-Hydroxyeicosatetraenoic acid

C20H32O3 (320.2351)

20-Hydroxyeicosatetraenoic acid (20-HETE) is a metabolite of arachidonic acid. Cytochrome P450 enzymes of the 4A and 4F families catalyze the omega-hydroxylation of arachidonic acid and produce 20-HETE. 20-HETE is a potent constrictor of renal, cerebral, and mesenteric arteries. The vasoconstrictor response to 20-HETE is associated with activation of protein kinase, Rho kinase, and the mitogen-activated protein (MAP) kinase pathway C. 20-HETE also increases intracellular Ca2+ by causing the depolarization of vascular smooth muscle membrane secondary to blocking the large-conductance Ca2+-activated K+-channels and by a direct effect on L-type Ca channels. Elevations in the production of 20-HETE mediate the myogenic response of skeletal, renal, and cerebral arteries to elevations in transmural pressure. There is an important interaction between nitric oxide (NO) and the formation of 20-HETE production. NO inhibits the formation of 20-HETE formation in renal and cerebral arteries. A fall in levels of 20-HETE contributes to the cyclic GMP-independent dilator effect of NO to activate the large-conductance Ca2+-activated K+-channels and to dilate the cerebral arteries (PMID: 16258232). Metabolite produced during NADPH dependent enzymatic oxidation of arachidonic acid. Potent vasoconstrictor [CCD]

1,4-Dithiothreitol

C4H10O2S2 (154.0122)

Dithiothreitol (DTT) is the common name for a small-molecule redox reagent known as Clelands reagent. DTTs formula is C4H10O2S2 and the molecular structure of its reduced form is shown at the right; its oxidized form is a disulfide-bonded 6-membered ring (shown below). Its name derives from the four-carbon sugar, threose. DTT has an epimeric (sister) compound, dithioerythritol. A common use of DTT is as a reducing or "deprotecting" agent for thiolated DNA. The terminal sulfur atoms of thiolated DNA have a tendency to form dimers in solution, especially in the presence of oxygen. Dimerization greatly lowers the efficiency of subsequent coupling reactions such as DNA immobilization on gold in biosensors. Typically DTT is mixed with a DNA solution and allowed to react, and then is removed by filtration (for the solid catalyst) or by chromatography (for the liquid form). The DTT removal procedure is often called "desalting.". DTT is frequently used to reduce the disulfide bonds of proteins and, more generally, to prevent intramolecular and intermolecular disulfide bonds from forming between cysteine residues of proteins. However, even DTT cannot reduce buried (solvent-inaccessible) disulfide bonds, so reduction of disulfide bonds is sometimes carried out under denaturing conditions (e.g., at high temperatures, or in the presence of a strong denaturant such as 6 M guanidinium hydrochloride, 8 M urea, or 1\\% sodium dodecylsulfate). Conversely, the solvent exposure of different disulfide bonds can be assayed by their rate of reduction in the presence of DTT. DTT can also be used as an oxidizing agent. Its principal advantage is that effectively no mixed-disulfide species are populated, in contrast to other agents such as glutathione. In very rare cases, a DTT adduct may be formed, i.e., the two sulfur atoms of DTT may form disulfide bonds to different sulfur atoms; in such cases, DTT cannot cyclize since it has no remaining free thiols. Due to air oxidation, DTT is a relatively unstable compound whose useful life can be extended by refrigeration and handling in an inert atmosphere. Since protonated sulfurs have lowered nucleophilicities, DTT becomes less potent as the pH lowers. Tris(2-carboxyethyl)phosphine HCl (TCEP hydrochloride) is an alternative which is more stable and works even at low pH. Dithiothreitol (DTT) is the common name for a small-molecule redox reagent known as Clelands reagent. DTT has an epimeric compound, dithioerythritol. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Glycerol 3-phosphate

C3H9O6P (172.0137)

Glycerol 3-phosphate, also known as glycerophosphoric acid or alpha-glycerophosphorate, is a member of the class of compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group. Glycerol 3-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). Glycerol 3-phosphate can be found in a number of food items such as sacred lotus, common oregano, mixed nuts, and yautia, which makes glycerol 3-phosphate a potential biomarker for the consumption of these food products. Glycerol 3-phosphate can be found primarily in blood, feces, saliva, and urine, as well as in human prostate tissue. Glycerol 3-phosphate exists in all living species, ranging from bacteria to humans. In humans, glycerol 3-phosphate is involved in several metabolic pathways, some of which include cardiolipin biosynthesis cl(i-12:0/i-21:0/a-21:0/i-21:0), cardiolipin biosynthesis cl(i-12:0/a-25:0/i-13:0/i-12:0), cardiolipin biosynthesis cl(i-13:0/i-21:0/i-21:0/a-25:0), and cardiolipin biosynthesis cl(i-13:0/a-25:0/i-18:0/a-13:0). Glycerol 3-phosphate is also involved in several metabolic disorders, some of which include de novo triacylglycerol biosynthesis tg(i-24:0/19:0/16:0), de novo triacylglycerol biosynthesis TG(16:0/22:4(7Z,10Z,13Z,16Z)/16:1(9Z)), de novo triacylglycerol biosynthesis TG(18:0/18:3(9Z,12Z,15Z)/14:1(9Z)), and de novo triacylglycerol biosynthesis TG(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z)). Glycerol 3-phosphate is a chemical intermediate in the glycolysis metabolic pathway. It is commonly confused with the similarly named glycerate 3-phosphate or glyceraldehyde 3-phosphate. Glycerol 3-phosphate is produced from glycerol, the triose sugar backbone of triglycerides and glycerophospholipids, by the enzyme glycerol kinase. Glycerol 3-phospate may then be converted by dehydrogenation to dihydroxyacetone phosphate (DHAP) by the enzyme glycerol-3-phosphate dehydrogenase. DHAP can then be rearranged into glyceraldehyde 3-phosphate (GA3P) by triose phosphate isomerase (TIM), and feed into glycolysis. The glycerol 3-phosphate shuttle is used to rapidly regenerate NAD+ in the brain and skeletal muscle cells of mammals (wikipedia). Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID G072

3-Isobutyl-1-methylxanthine

C10H14N4O2 (222.1117)

D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors

Citrinin

C13H14O5 (250.0841)

Citrinin is a mycotoxin originally isolated from Penicillium citrinum. It has since been found to be produced by a variety of other fungi which are found or used in the production of human foods, such as grain, cheese, sake and red pigments. Citrinin has also been found in commercial red yeast rice supplements, and also in Aspergillus niveus and Aspergillus terreus (Hugo Vanden Bossche, D.W.R. Mackenzie and G. Cauwenbergh. Aspergillus and Aspergillosis, 1987). D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins Citrinin is a mycotoxin which causes contamination in the food and is associated with different toxic effects. Citrinin is usually found together with another nephrotoxic mycotoxin, Ochratoxin A. Citrinin is also reported to possess a broad spectrum of bioactivities, including antibacterial, antifungal, and potential anticancer and neuro-protective effects in vitro[1][2].

Cimetidine

C10H16N6S (252.1157)

A histamine congener, it competitively inhibits histamine binding to histamine H2 receptors. Cimetidine has a range of pharmacological actions. It inhibits gastric acid secretion, as well as pepsin and gastrins output. It also blocks the activity of cytochrome P-450 which might explain proposals for use in neoadjuvant therapy. [PubChem] A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord) > A02BA - H₂-receptor antagonists C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29702 - Histamine-2 Receptor Antagonist D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3722 KEIO_ID C208; [MS2] KO008913 KEIO_ID C208 Cimetidine (SKF-92334) is an orally active and inverse histamine H2 receptor antagonist with a Ki of 0.6 μM. Cimetidine is a gastric acid reducer, and can be used for duodenal and gastric ulcers research. Cimetidine has anti-cancer and anti-inflammatory activity[1][2][5].

Bupivacaine

C18H28N2O (288.2202)

Bupivacaine is only found in individuals that have used or taken this drug. It is a widely used local anesthetic agent. [PubChem]Bupivacaine blocks the generation and the conduction of nerve impulses, presumably by increasing the threshold for electrical excitation in the nerve, by slowing the propagation of the nerve impulse, and by reducing the rate of rise of the action potential. Bupivacaine binds to the intracellular portion of sodium channels and blocks sodium influx into nerve cells, which prevents depolarization. In general, the progression of anesthesia is related to the diameter, myelination and conduction velocity of affected nerve fibers. Clinically, the order of loss of nerve function is as follows: (1) pain, (2) temperature, (3) touch, (4) proprioception, and (5) skeletal muscle tone. The analgesic effects of Bupivicaine are thought to potentially be due to its binding to the prostaglandin E2 receptors, subtype EP1 (PGE2EP1), which inhibits the production of prostaglandins, thereby reducing fever, inflammation, and hyperalgesia. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BB - Amides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3305 Bupivacaine is a NMDA receptor inhibitor. Bupivacaine can block sodium, L-calcium, and potassium channels.Bupivacaine potently blocks SCN5A channels with the IC50 of 69.5 μM. Bupivacaine can be used for the research of chronic pain[1][2][3].

Cyproheptadine

C21H21N (287.1674)

Cyproheptadine is only found in individuals that have used or taken this drug. It is a serotonin antagonist and a histamine H1 blocker used as antipruritic, appetite stimulant, antiallergic, and for the post-gastrectomy dumping syndrome, etc. [PubChem]Cyproheptadine competes with free histamine for binding at HA-receptor sites. This antagonizes the effects of histamine on HA-receptors, leading to a reduction of the negative symptoms brought on by histamine HA-receptor binding. Cyproheptadine also competes with serotonin at receptor sites in smooth muscle in the intestines and other locations. Antagonism of serotonin on the appetite center of the hypothalamus may account for Cyproheptadines ability to stimulate appetite. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics D005765 - Gastrointestinal Agents D018926 - Anti-Allergic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Cyproheptadine is a potent and orally active 5-HT2A receptor antagonist, with antidepressant and antiserotonergic effects. Cyproheptadine has antiplatelet and thromboprotective activities. Cyproheptadine can be used for the research of thromboembolic disorders[1][2].

Felbamate

C11H14N2O4 (238.0954)

Felbamate is an anticonvulsant drug used in the treatment of epilepsy. It is used to treat partial seizures (with and without generalization) in adults and partial and generalized seizures associated with Lennox-Gastaut syndrome in children. It has a weak inhibitory effect on GABA receptor binding sites. D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics Felbamate (W-554) is a potent nonsedative anticonvulsant whose clinical effect may be related to the inhibition of N-methyl-D-aspartate (NMDA).

Ticlopidine

C14H14ClNS (263.0535)

Ticlopidine is an effective inhibitor of platelet aggregation. The drug has been found to significantly reduce infarction size in acute myocardial infarcts and is an effective antithrombotic agent in arteriovenous fistulas, aorto-coronary bypass grafts, ischemic heart disease, venous thrombosis, and arteriosclerosis. [PubChem] B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065689 - Cytochrome P-450 CYP2C19 Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent > C190801 - P2Y12 Inhibitor D018377 - Neurotransmitter Agents > D058905 - Purinergic Agents > D058914 - Purinergic Antagonists D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3029 D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents

Flumazenil

C15H14FN3O3 (303.1019)

Flumazenil is only found in individuals that have used or taken this drug.Flumazenil, an imidazobenzodiazepine derivative, antagonizes the actions of benzodiazepines on the central nervous system. Flumazenil competitively inhibits the activity at the benzodiazepine recognition site on the GABA/benzodiazepine receptor complex, thereby reversing the effects of benzodiazepine on the central nervous system. Flumazenil is a weak partial agonist in some animal models of activity, but has little or no agonist activity in man. V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D020011 - Protective Agents > D000931 - Antidotes Flumazenil is a competitive GABAA receptor antagonist, used in the treatment of benzodiazepine overdoses.

Flupentixol

C23H25F3N2OS (434.164)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AF - Thioxanthene derivatives D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist

Glyburide

C23H28ClN3O5S (493.1438)

Glyburide is an oral antihyperglycemic agent used for the treatment of non-insulin-dependent diabetes mellitus (NIDDM). It belongs to the sulfonylurea class of insulin secretagogues, which act by stimulating β cells of the pancreas to release insulin. Sulfonylureas increase both basal insulin secretion and meal-stimulated insulin release. Medications in this class differ in their dose, rate of absorption, duration of action, route of elimination and binding site on their target pancreatic β cell receptor. Sulfonylureas also increase peripheral glucose utilization, decrease hepatic gluconeogenesis and may increase the number and sensitivity of insulin receptors. Sulfonylureas are associated with weight gain, though less so than insulin. Due to their mechanism of action, sulfonylureas may cause hypoglycemia and require consistent food intake to decrease this risk. The risk of hypoglycemia is increased in elderly, debilitated and malnourished individuals. Glyburide has been shown to decrease fasting plasma glucose, postprandial blood glucose and glycosolated hemoglobin (HbA1c) levels (reflective of the last 8-10 weeks of glucose control). Glyburide appears to be completely metabolized, likely in the liver. Although its metabolites exert a small hypoglycemic effect, their contribution to glyburides hypoglycemic effect is thought to be clinically unimportant. Glyburide metabolites are excreted in urine and feces in approximately equal proportions. The half-life of glyburide appears to be unaffected in those with a creatinine clearance of greater than 29 ml/min/1.73m². CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9286; ORIGINAL_PRECURSOR_SCAN_NO 9285 CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4592; ORIGINAL_PRECURSOR_SCAN_NO 4588 CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4591; ORIGINAL_PRECURSOR_SCAN_NO 4588 CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4577; ORIGINAL_PRECURSOR_SCAN_NO 4575 CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9326; ORIGINAL_PRECURSOR_SCAN_NO 9324 CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9318; ORIGINAL_PRECURSOR_SCAN_NO 9316 CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4570; ORIGINAL_PRECURSOR_SCAN_NO 4568 CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9279; ORIGINAL_PRECURSOR_SCAN_NO 9277 CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4585; ORIGINAL_PRECURSOR_SCAN_NO 4583 CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9315; ORIGINAL_PRECURSOR_SCAN_NO 9314 CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9303; ORIGINAL_PRECURSOR_SCAN_NO 9301 CONFIDENCE standard compound; INTERNAL_ID 1211; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4550; ORIGINAL_PRECURSOR_SCAN_NO 4548 A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BB - Sulfonylureas C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C97936 - Sulfonylurea Antidiabetic Agent CONFIDENCE standard compound; INTERNAL_ID 2354 CONFIDENCE standard compound; INTERNAL_ID 8511 INTERNAL_ID 8511; CONFIDENCE standard compound D007004 - Hypoglycemic Agents Glibenclamide (Glyburide) is an orally active ATP-sensitive K+ channel (KATP) inhibitor and can be used for the research of diabetes and obesity[1]. Glibenclamide inhibits P-glycoprotein. Glibenclamide directly binds and blocks the SUR1 subunits of KATP and inhibits the cystic fibrosis transmembrane conductance regulator protein (CFTR)[3]. Glibenclamide interferes with mitochondrial bioenergetics by inducing changes on membrane ion permeability[4]. Glibenclamide can induce autophagy[5].

Guanabenz

C8H8Cl2N4 (230.0126)

Guanabenz is only found in individuals that have used or taken this drug. It is an alpha-2 selective adrenergic agonist used as an antihypertensive agent. [PubChem]Guanabenzs antihypertensive effect is thought to be due to central alpha-adrenergic stimulation, which results in a decreased sympathetic outflow to the heart, kidneys, and peripheral vasculature in addition to a decreased systolic and diastolic blood pressure and a slight slowing of pulse rate. Chronic administration of guanabenz also causes a decrease in peripheral vascular resistance. C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents

Quinine

C20H24N2O2 (324.1838)

Quinine is a cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. It has a role as an antimalarial, a muscle relaxant and a non-narcotic analgesic. It is a conjugate base of a quinine(1+). It derives from a hydride of an (8S)-cinchonan. An alkaloid derived from the bark of the cinchona tree. It is used as an antimalarial drug, and is the active ingredient in extracts of the cinchona that have been used for that purpose since before 1633. Quinine is also a mild antipyretic and analgesic and has been used in common cold preparations for that purpose. It was used commonly and as a bitter and flavoring agent, and is still useful for the treatment of babesiosis. Quinine is also useful in some muscular disorders, especially nocturnal leg cramps and myotonia congenita, because of its direct effects on muscle membrane and sodium channels. The mechanisms of its antimalarial effects are not well understood. Quinine is an Antimalarial. Quinine is a natural cinchona alkaloid that has been used for centuries in the prevention and therapy of malaria. Quinine is also used for idiopathic muscle cramps. Quinine therapy has been associated with rare instances of hypersensitivity reactions which can be accompanied by hepatitis and mild jaundice. Quinine is a natural product found in Cinchona calisaya, Cinchona officinalis, and other organisms with data available. Quinine is a quinidine alkaloid isolated from the bark of the cinchona tree. Quinine has many mechanisms of action, including reduction of oxygen intake and carbohydrate metabolism; disruption of DNA replication and transcription via DNA intercalation; and reduction of the excitability of muscle fibers via alteration of calcium distribution. This agent also inhibits the drug efflux pump P-glycoprotein which is overexpressed in multi-drug resistant tumors and may improve the efficacy of some antineoplastic agents. (NCI04) Quinine is an alkaloid derived from the bark of the cinchona tree. It is used as an antimalarial drug, and is the active ingredient in extracts of the cinchona that have been used for that purpose since before 1633. Quinine is also a mild antipyretic and analgesic and has been used in common cold preparations for that purpose. It was used commonly and as a bitter and flavoring agent, and is still useful for the treatment of babesiosis. Quinine is also useful in some muscular disorders, especially nocturnal leg cramps and myotonia congenita, because of its direct effects on muscle membrane and sodium channels. The mechanisms of its antimalarial effects are not well understood. An alkaloid derived from the bark of the cinchona tree. It is used as an antimalarial drug, and is the active ingredient in extracts of the cinchona that have been used for that purpose since before 1633. Quinine is also a mild antipyretic and analgesic and has been used in common cold preparations for that purpose. It was used commonly and as a bitter and flavoring agent, and is still useful for the treatment of babesiosis. Quinine is also useful in some muscular disorders, especially nocturnal leg cramps and myotonia congenita, because of its direct effects on muscle membrane and sodium channels. The mechanisms of its antimalarial effects are not well understood. See also: Quinine Sulfate (active moiety of); Quinine salicylate (active moiety of); Quinine arsenite (active moiety of) ... View More ... Quinine is an alkaloid derived from the bark of the cinchona tree. It is used as an antimalarial drug, and is the active ingredient in extracts of the cinchona that have been used for that purpose since before 1633. Quinine is also a mild antipyretic and analgesic and has been used in common cold preparations for that purpose. It was used commonly and as a bitter and flavoring agent, and is still useful for the treatment of babesiosis. Quinine is also useful in some muscular disorders, especially nocturnal leg cramps and myotonia congenita, because of its direct effects on muscle membrane and sodium channels. The mechanisms of its antimalarial effects are not well understood. [PubChem]. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BC - Methanolquinolines A cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents > D000700 - Analgesics It is used in tonics and bitter drinks [Raw Data] CB141_Quinine_pos_10eV_CB000051.txt [Raw Data] CB141_Quinine_pos_20eV_CB000051.txt [Raw Data] CB141_Quinine_pos_40eV_CB000051.txt [Raw Data] CB141_Quinine_pos_50eV_CB000051.txt [Raw Data] CB141_Quinine_pos_30eV_CB000051.txt Quinine is an alkaloid derived from the bark of the cinchona tree, acts as an anti-malaria agent. Quinine is a potassium channel inhibitor that inhibits WT mouse Slo3 (KCa5.1) channel currents evoked by voltage pulses to +100?mV with an IC50 of 169 μM[1][2]. Quinine is an alkaloid derived from the bark of the cinchona tree, acts as an anti-malaria agent. Quinine is a potassium channel inhibitor that inhibits WT mouse Slo3 (KCa5.1) channel currents evoked by voltage pulses to +100?mV with an IC50 of 169 μM[1][2].

Mepyramine

C17H23N3O (285.1841)

Mepyramine (also known as pyrilamine) is a first generation antihistamine, targeting the H1 receptor. However, it rapidly permeates the brain and so often causes drowsiness as a side effect. It is used in over-the-counter combination products for colds and menstrual symptoms. D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AA - Antihistamines for topical use R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AC - Substituted ethylene diamines D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist CONFIDENCE standard compound; EAWAG_UCHEM_ID 3006 D018926 - Anti-Allergic Agents

Protriptyline

C19H21N (263.1674)

Protriptyline hydrochloride is a dibenzocycloheptene-derivative tricyclic antidepressant (TCA). TCAs are structurally similar to phenothiazines. They contain a tricyclic ring system with an alkyl amine substituent on the central ring. In non-depressed individuals, protriptyline does not affect mood or arousal, but may cause sedation. In depressed individuals, protriptyline exerts a positive effect on mood. TCAs are potent inhibitors of serotonin and norepinephrine reuptake. In addition, TCAs down-regulate cerebral cortical β-adrenergic receptors and sensitize post-synaptic serotonergic receptors with chronic use. The antidepressant effects of TCAs are thought to be due to an overall increase in serotonergic neurotransmission. TCAs also block histamine H₁ receptors, α₁-adrenergic receptors and muscarinic receptors, which accounts for their sedative, hypotensive and anticholinergic effects (e.g. blurred vision, dry mouth, constipation, urinary retention), respectively. See toxicity section below for a complete listing of side effects. Protriptyline may be used for the treatment of depression. N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators

Phalloidine

C35H48N8O11S (788.3163)

D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins

Niflumic Acid

C13H9F3N2O2 (282.0616)

Niflumic Acid is only found in individuals that have used or taken this drug. It is an analgesic and anti-inflammatory agent used in the treatment of rheumatoid arthritis. [PubChem]Niflumic acid is able to inhibit both phospholipase A2 as well as COX-2, thereby acting as an antiinflamatory and pain reduction agent. M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3691 CONFIDENCE standard compound; INTERNAL_ID 1154 D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

Nordiazepam

C15H11ClN2O (270.056)

N-demethyldiazepam, also known as nordiazepam or calmday, is a member of the class of compounds known as 1,4-benzodiazepines. 1,4-benzodiazepines are organic compounds containing a benzene ring fused to a 1,4-azepine. N-demethyldiazepam is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). N-demethyldiazepam can be found in common wheat, corn, and potato, which makes N-demethyldiazepam a potential biomarker for the consumption of these food products. N-demethyldiazepam can be found primarily in blood and urine, as well as in human kidney and liver tissues. N-demethyldiazepam is a non-carcinogenic (not listed by IARC) potentially toxic compound. General supportive measures should be employed, along with intravenous fluids, and an adequate airway maintained. Hypotension may be combated by the use of norepinephrine or metaraminol. Dialysis is of limited value. Flumazenil (Anexate) is a competitive benzodiazepine receptor antagonist that can be used as an antidote for benzodiazepine overdose. In particular, flumazenil is very effective at reversing the CNS depression associated with benzodiazepines but is less effective at reversing respiratory depression. Its use, however, is controversial as it has numerous contraindications. It is contraindicated in patients who are on long-term benzodiazepines, those who have ingested a substance that lowers the seizure threshold, or in patients who have tachycardia or a history of seizures. As a general rule, medical observation and supportive care are the mainstay of treatment of benzodiazepine overdose. Although benzodiazepines are absorbed by activated charcoal, gastric decontamination with activated charcoal is not beneficial in pure benzodiazepine overdose as the risk of adverse effects often outweigh any potential benefit from the procedure. It is recommended only if benzodiazepines have been taken in combination with other drugs that may benefit from decontamination. Gastric lavage (stomach pumping) or whole bowel irrigation are also not recommended (T3DB). Nordiazepam is a metabolite of Diazepam. Diazepam, first marketed as Valium by Hoffmann-La Roche, is a benzodiazepine drug. Nordazepam, also known as desoxydemoxepam, nordiazepam and desmethyldiazepam, is a 1,4-benzodiazepine derivative. Like other benzodiazepine derivatives, it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties. (Wikipedia) D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3608

Oleic acid

C18H34O2 (282.2559)

Oleic acid (or 9Z)-Octadecenoic acid) is an unsaturated C-18 or an omega-9 fatty acid that is the most widely distributed and abundant fatty acid in nature. It occurs naturally in various animal and vegetable fats and oils. It is an odorless, colorless oil, although commercial samples may be yellowish. The name derives from the Latin word oleum, which means oil. Oleic acid is the most abundant fatty acid in human adipose tissue, and the second most abundant in human tissues overall, following palmitic acid. Oleic acid is a component of the normal human diet, being a part of animal fats and vegetable oils. Triglycerides of oleic acid represent the majority of olive oil (about 70\\\\%). Oleic acid triglycerides also make up 59–75\\\\% of pecan oil, 61\\\\% of canola oil, 36–67\\\\% of peanut oil, 60\\\\% of macadamia oil, 20–80\\\\% of sunflower oil, 15–20\\\\% of grape seed oil, sea buckthorn oil, 40\\\\% of sesame oil, and 14\\\\% of poppyseed oil. High oleic variants of plant sources such as sunflower (~80\\\\%) and canola oil (70\\\\%) also have been developed. consumption has been associated with decreased low-density lipoprotein (LDL) cholesterol, and possibly with increased high-density lipoprotein (HDL) cholesterol, however, the ability of oleic acid to raise HDL is still debated. Oleic acid may be responsible for the hypotensive (blood pressure reducing) effects of olive oil that is considered a health benefit. Oleic acid is used in manufacturing of surfactants, soaps, plasticizers. It is also used as an emulsifying agent in foods and pharmaceuticals. Oleic acid is used commercially in the preparation of oleates and lotions, and as a pharmaceutical solvent. Major constituent of plant oils e.g. olive oil (ca. 80\\\\%), almond oil (ca. 80\\\\%) and many others, mainly as glyceride. Constituent of tall oiland is also present in apple, melon, raspberry oil, tomato, banana, roasted peanuts, black tea, rice bran, cardamon, plum brandy, peated malt, dairy products and various animal fats. Component of citrus fruit coatings. Emulsifying agent in foods CONFIDENCE standard compound; INTERNAL_ID 290 COVID info from WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Oleic acid (9-cis-Octadecenoic acid) is an abundant monounsaturated fatty acid[1]. Oleic acid is a Na+/K+ ATPase activator[2]. Oleic acid (9-cis-Octadecenoic acid) is an abundant monounsaturated fatty acid[1]. Oleic acid is a Na+/K+ ATPase activator[2].

Aspirin

C9H8O4 (180.0423)

Aspirin is only found in individuals who have consumed this drug. Aspirin or acetylsalicylic acid (acetosal) is a drug in the family of salicylates, often used as an analgesic (against minor pains and aches), antipyretic (against fever), and anti-inflammatory. It has also an anticoagulant effect and is used in long-term low-doses to prevent heart attacks and cancer. It was isolated from meadowsweet (Filipendula ulmaria, formerly classified as Spiraea ulmaria) by German researchers in 1839. While their extract was somewhat effective, it also caused digestive problems such as irritated stomach and diarrhoea, and even death when consumed in high doses. In 1853, a French chemist named Charles Frederic Gerhardt neutralized salicylic acid by buffering it with sodium (sodium salicylate) and acetyl chloride, creating acetosalicylic anhydride. Gerhardts product worked, but he had no desire to market it and abandoned his discovery. In 1897, researcher Arthur Eichengrun and Felix Hoffmann, a research assistant at Friedrich Bayer & Co. in Germany, derivatized one of the hydroxyl functional groups in salicylic acid with an acetyl group (forming the acetyl ester), which greatly reduced the negative effects. This was the first synthetic drug, not a copy of something that existed in nature, and the start of the pharmaceuticals industry. The name aspirin is composed of a- (from the acetyl group) -spir- (from the plant genus Spiraea) and -in (a common ending for drugs at the time). It has also been stated that the name originated by another means. As referring to AcetylSalicylic and pir in reference to one of the scientists who was able to isolate it in crystalline form, Raffaele Piria. Finally in due to the same reasons as stated above. Salicylic acid (which is a naturally occurring substance found in many plants) can be acetylated using acetic anhydride, yielding aspirin and acetic acid as a byproduct. It is a common experiment performed in organic chemistry labs, and generally tends to produce low yields due to the relative difficulty of its extraction from an aqueous state. The trick to getting the reaction to work is to acidify with phosphoric acid and heat the reagents under reflux with a boiling water bath for between 40 minutes and an hour. Aspirin acts as an inhibitor of cyclooxygenase which results in the inhibition of the biosynthesis of prostaglandins. Aspirin also inhibits platelet aggregation and is used in the prevention of arterial and venous thrombosis. (From Martindale, The Extra Pharmacopoeia, 30th ed, p5). B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BA - Salicylic acid and derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors Constituent of Glycyrrhiza glabra variety typica (licorice) roots. Acetylsalicylic acid is found in herbs and spices. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials, COVID-19 Disease Map C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor > C287 - Aspirin D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3578 D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors D058633 - Antipyretics Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

(+)-Camphor

C10H16O (152.1201)

Camphor, also known as (+)-camphor or (+)-bornan-2-one, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Camphor is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Within the cell, camphor is primarily located in the membrane (predicted from logP). Camphor is a waxy, flammable, white or transparent solid with a strong aroma. It is a terpenoid with the chemical formula C10H16O. It is found in many plants, such as in the wood of the camphor laurel (Cinnamomum camphora), a large evergreen tree found in Asia (particularly in Sumatra and Borneo islands, Indonesia) and also of the unrelated Kapur tree, a tall timber tree from the same region. It also occurs in some other related trees in the laurel family, notably Ocotea usambarensis and in the oil in rosemary leaves (Rosmarinus officinalis). The mint family contains 10 to 20\\\\\\\\% camphor, while camphorweed (Heterotheca) only contains some 5\\\\\\\\%. Camphor can also be synthetically produced from oil of turpentine. It is used for its scent, as an ingredient in cooking (mainly in India), as an embalming fluid, for medicinal purposes, and in religious ceremonies. A major source of camphor in Asia is camphor basil (the parent of African blue basil) (Wikipedia). (R)-camphor is the (R)- enantiomer of camphor. It is an enantiomer of a (S)-camphor. Camphor is a bicyclic monoterpene ketone found widely in plants, especially Cinnamomum camphora. It is used topically as a skin antipruritic and as an anti-infective agent. When ingested, camphor has a rapid onset of toxic effects, and camphorated oil is the product most often responsible for its toxicity. The FDA ruled that camphorated oil could not be marketed in the United States and that no product could contain a concentration higher than 11\\\\\\\\%. It appears in the list of drug products withdrawn or removed from the market for safety or effectiveness. However, camphor can be found in several nonprescription medications at lower concentrations. D-Camphor is a natural product found in Chromolaena odorata, Curcuma amada, and other organisms with data available. See also: Coriander Oil (part of). C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent C - Cardiovascular system > C01 - Cardiac therapy The (R)- enantiomer of camphor. (+)-Camphor is a food additive used medicinally as a preservative. (+)-Camphor is a food additive used medicinally as a preservative. (+)-Camphor is a food additive used medicinally as a preservative. (+)-Camphor is a food additive used medicinally as a preservative. Camphor ((±)-Camphor) is a topical anti-infective and anti-pruritic and internally as a stimulant and carminative. However, Camphor is poisonous when ingested. Antiviral, antitussive, and anticancer activities[1]. Camphor is a TRPV3 agonist[2]. Camphor ((±)-Camphor) is a topical anti-infective and anti-pruritic and internally as a stimulant and carminative. However, Camphor is poisonous when ingested. Antiviral, antitussive, and anticancer activities[1]. Camphor is a TRPV3 agonist[2].

Arachidonic acid

C20H32O2 (304.2402)

Arachidonic acid is a polyunsaturated, essential fatty acid that has a 20-carbon chain as a backbone and four cis-double bonds at the C5, C8, C11, and C14 positions. It is found in animal and human fat as well as in the liver, brain, and glandular organs, and is a constituent of animal phosphatides. It is synthesized from dietary linoleic acid. Arachidonic acid mediates inflammation and the functioning of several organs and systems either directly or upon its conversion into eicosanoids. Arachidonic acid in cell membrane phospholipids is the substrate for the synthesis of a range of biologically active compounds (eicosanoids) including prostaglandins, thromboxanes, and leukotrienes. These compounds can act as mediators in their own right and can also act as regulators of other processes, such as platelet aggregation, blood clotting, smooth muscle contraction, leukocyte chemotaxis, inflammatory cytokine production, and immune function. Arachidonic acid can be metabolized by cytochrome p450 (CYP450) enzymes into 5,6-, 8,9-, 11,12-, and 14,15-epoxyeicosatrienoic acids (EETs), their corresponding dihydroxyeicosatrienoic acids (DHETs), and 20-hydroxyeicosatetraenoic acid (20-HETE). The production of kidney CYP450 arachidonic acid metabolites is altered in diabetes, pregnancy, hepatorenal syndrome, and in various models of hypertension, and it is likely that changes in this system contribute to the abnormalities in renal function that are associated with many of these conditions. Phospholipase A2 (PLA2) catalyzes the hydrolysis of the sn-2 position of membrane glycerophospholipids to liberate arachidonic acid (PMID: 12736897, 12736897, 12700820, 12570747, 12432908). The beneficial effects of omega-3 fatty acids are believed to be due in part to selective alteration of arachidonate metabolism that involves cyclooxygenase (COX) enzymes (PMID: 23371504). 9-Oxononanoic acid (9-ONA), one of the major products of peroxidized fatty acids, was found to stimulate the activity of phospholipase A2 (PLA2), the key enzyme to initiate the arachidonate cascade and eicosanoid production (PMID: 23704812). Arachidonate lipoxygenase (ALOX) enzymes metabolize arachidonic acid to generate potent inflammatory mediators and play an important role in inflammation-associated diseases (PMID: 23404351). Essential fatty acid. Constituent of many animal phospholipids Arachidonic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=506-32-1 (retrieved 2024-07-15) (CAS RN: 506-32-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Arachidonic acid is an essential fatty acid and a major constituent of biomembranes. Arachidonic acid is an essential fatty acid and a major constituent of biomembranes.

9-Hydroxyphenanthrene

C14H10O (194.0732)

This compound belongs to the family of Phenanthrenes and Derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors

Propranolol

C16H21NO2 (259.1572)

Propranolol is a widely used non-cardioselective beta-adrenergic antagonist. Propranolol is used in the treatment or prevention of many disorders including acute myocardial infarction, arrhythmias, angina pectoris, hypertension, hypertensive emergencies, hyperthyroidism, migraine, pheochromocytoma, menopause, and anxiety. --PubChem; Propranolol is a highly lipophilic drug achieving high concentrations in the brain. The duration of action of a single oral dose is longer than the half-life indicates and may be up to 12 hours, if the single dose is high enough (e.g. 80 mg). Effective plasma concentrations are between 10-100 ng/mL. -- Wikipedia; It was the first successful beta blocker developed. Propranolol is commonly marketed by Wyeth under the trade name Inderal. A widely used non-cardioselective beta-adrenergic antagonist. Propranolol is used in the treatment or prevention of many disorders including acute myocardial infarction, arrhythmias, angina pectoris, hypertension, hypertensive emergencies, hyperthyroidism, migraine, pheochromocytoma, menopause, and anxiety. --PubChem; Propranolol is a highly lipophilic drug achieving high concentrations in the brain. The duration of action of a single oral dose is longer than the half-life indicates and may be up to 12 hours, if the single dose is high enough (e.g. 80 mg). Effective plasma concentrations are between 10-100 ng/mL. -- Wikipedia; It was the first successful beta blocker developed. Propranolol is commonly marketed by Wyeth under the trade name Inderal. [HMDB] C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 171 KEIO_ID P192; [MS2] KO009171 KEIO_ID P192 Propranolol is a nonselective β-adrenergic receptor (βAR) antagonist, has high affinity for the β1AR and β2AR with Ki values of 1.8 nM and 0.8 nM, respectively[1]. Propranolol inhibits [3H]-DHA binding to rat brain membrane preparation with an IC50 of 12 nM[2]. Propranolol is used for the study of hypertension, pheochromocytoma, myocardial infarction, cardiac arrhythmias, angina pectoris, and hypertrophic cardiomyopathy[3]. Propranolol is a nonselective β-adrenergic receptor (βAR) antagonist, has high affinity for the β1AR and β2AR with Ki values of 1.8 nM and 0.8 nM, respectively[1]. Propranolol inhibits [3H]-DHA binding to rat brain membrane preparation with an IC50 of 12 nM[2]. Propranolol is used for the study of hypertension, pheochromocytoma, myocardial infarction, cardiac arrhythmias, angina pectoris, and hypertrophic cardiomyopathy[3]. Propranolol is a nonselective β-adrenergic receptor (βAR) antagonist, has high affinity for the β1AR and β2AR with Ki values of 1.8 nM and 0.8 nM, respectively[1]. Propranolol inhibits [3H]-DHA binding to rat brain membrane preparation with an IC50 of 12 nM[2]. Propranolol is used for the study of hypertension, pheochromocytoma, myocardial infarction, cardiac arrhythmias, angina pectoris, and hypertrophic cardiomyopathy[3].

Tripelennamine

C16H21N3 (255.1735)

Tripelennamine is only found in individuals that have used or taken this drug. It is a histamine H1 antagonist with low sedative action but frequent gastrointestinal irritation. It is used to treat asthma; HAY fever; urticaria; and rhinitis; and also in veterinary applications. Tripelennamine is administered by various routes, including topically. [PubChem]Tripelennamine binds to the histamine H1 receptor. This blocks the action of endogenous histamine, which subsequently leads to temporary relief of the negative symptoms brought on by histamine. D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AA - Antihistamines for topical use R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AC - Substituted ethylene diamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents

UDP-α-D-N-Acetylglucosamine disodium

C17H27N3O17P2 (607.0816)

Uridine diphosphate-N-acetylglucosamine (uridine 5-diphosphate-GlcNAc, or UDP-Glc-NAc) is an acetylated aminosugar nucleotide. UDP-GlcNAc is the donor substrate for modification of nucleocytoplasmic proteins at serine and threonine residues with N-acetylglucosamine (O-GlcNAc). Nutrient sensing in mammals is done through the hexosamine biosynthetic pathway (HSP), which produces uridine 5-diphospho-N-acetylglucosamine (UDP-Glc-NAc) as its end product. Mammals respond to nutrient excess by activating O-GlcNAcylation (addition of O-linked N-acetylglucosamine). O-GlcNAc addition (and removal) is key to histone remodeling, transcription, proliferation, apoptosis, and proteasomal degradation. This nutrient-responsive signaling pathway also modulates important cellular pathways, including the insulin signaling cascade in. Alterations in O-GlcNAc metabolism are associated with various human diseases including diabetes mellitus and neurodegeneration. (PMID: 16317114) Due to the chemical makeup of UDP-GlcNAc, it is well positioned to serve as a glucose sensor in that it is a high-energy compound that requires and/or responds to glucose, amino acid, fatty acid and nucleotide metabolism for synthesis. Elevated levels of O-GlcNAc have an effect on insulin-stimulated glucose uptake. (PMID: 12678487). Uridine 5-diphosphate-GlcNAc (UDP-Glc-NAc )respond to nutrient excess to activate O-GlcNAcylation (addition of O-linked N-acetylglucosamine) in the hexosamine signaling pathway (HSP). O-GlcNAc addition (and removal) is key to histone remodeling, transcription, proliferation, apoptosis, and proteasomal degradation. This nutrient-responsive signaling pathway also modulates important cellular pathways, including the insulin signaling cascade in. Alterations in O-GlcNAc metabolism are associated with various human diseases including diabetes mellitus and neurodegeneration. (PMID: 16317114) Acquisition and generation of the data is financially supported in part by CREST/JST.

Diazoxide

C8H7ClN2O2S (229.9917)

Diazoxide is only found in individuals that have used or taken this drug. It is a benzothiadiazine derivative that is a peripheral vasodilator used for hypertensive emergencies. It lacks diuretic effect, apparently because it lacks a sulfonamide group. [PubChem]As a diuretic, diazoxide inhibits active chloride reabsorption at the early distal tubule via the Na-Cl cotransporter, resulting in an increase in the excretion of sodium, chloride, and water. Thiazides like diazoxide also inhibit sodium ion transport across the renal tubular epithelium through binding to the thiazide sensitive sodium-chloride transporter. This results in an increase in potassium excretion via the sodium-potassium exchange mechanism. The antihypertensive mechanism of diazoxide is less well understood although it may be mediated through its action on carbonic anhydrases in the smooth muscle or through its action on the large-conductance calcium-activated potassium (KCa) channel, also found in the smooth muscle. As a antihypoglycemic, diazoxide inhibits insulin release from the pancreas, probably by opening potassium channels in the beta cell membrane. V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AH - Drugs for treatment of hypoglycemia C - Cardiovascular system > C02 - Antihypertensives > C02D - Arteriolar smooth muscle, agents acting on > C02DA - Thiazide derivatives C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents KEIO_ID D051; [MS2] KO008936 KEIO_ID D051

Ouabain

C29H44O12 (584.2833)

Ouabain is only found in individuals that have used or taken this drug. It is a cardioactive glycoside consisting of rhamnose and ouabagenin, obtained from the seeds of Strophanthus gratus and other plants of the Apocynaceae; used like digitalis. It is commonly used in cell biological studies as an inhibitor of the NA(+)-K(+)-exchanging ATPase. [PubChem]Ouabain inhibits the Na-K-ATPase membrane pump, resulting in an increase in intracellular sodium and calcium concentrations. Increased intracellular concentrations of calcium may promote activation of contractile proteins (e.g., actin, myosin). Ouabain also acts on the electrical activity of the heart, increasing the slope of phase 4 depolarization, shortening the action potential duration, and decreasing the maximal diastolic potential. CONFIDENCE standard compound; INTERNAL_ID 472; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6235; ORIGINAL_PRECURSOR_SCAN_NO 6233 CONFIDENCE standard compound; INTERNAL_ID 472; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6272; ORIGINAL_PRECURSOR_SCAN_NO 6270 CONFIDENCE standard compound; INTERNAL_ID 472; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6219; ORIGINAL_PRECURSOR_SCAN_NO 6216 CONFIDENCE standard compound; INTERNAL_ID 472; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6224; ORIGINAL_PRECURSOR_SCAN_NO 6220 CONFIDENCE standard compound; INTERNAL_ID 472; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6194; ORIGINAL_PRECURSOR_SCAN_NO 6191 C - Cardiovascular system > C01 - Cardiac therapy > C01A - Cardiac glycosides > C01AC - Strophanthus glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D013328 - Strophanthins [Raw Data] CB084_Ouabain_pos_50eV_CB000036.txt [Raw Data] CB084_Ouabain_pos_10eV_CB000036.txt [Raw Data] CB084_Ouabain_pos_30eV_CB000036.txt [Raw Data] CB084_Ouabain_pos_20eV_CB000036.txt [Raw Data] CB084_Ouabain_pos_40eV_CB000036.txt D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors

Phenylephrine

C9H13NO2 (167.0946)

Phenylephrine is an alpha-adrenergic agonist used as a mydriatic, nasal decongestant, and cardiotonic agent (PubChem). Phenylephrine is used as a decongestant, available as an oral medicine or as a nasal spray. Phenylephrine is not the most common over-the-counter (OTC) decongestant (wikipedia). (R)-(-)-Phenylephrine is a selective α1-adrenoceptor agonist primarily used as a decongestant.

Rottlerin

C30H28O8 (516.1784)

Rottlerin is a chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. It has a role as an antineoplastic agent, an apoptosis inducer, a metabolite, a K-ATP channel agonist, an antihypertensive agent and an anti-allergic agent. It is an enone, a chromenol, a benzenetriol, a methyl ketone and an aromatic ketone. Rottlerin is a natural product found in Mallotus philippensis with data available. A chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. D004791 - Enzyme Inhibitors relative retention time with respect to 9-anthracene Carboxylic Acid is 1.546 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.549 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.548 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.550 Rottlerin, a natural product purified from Mallotus Philippinensis, is a specific PKC inhibitor, with IC50 values for PKCδ of 3-6 μM, PKCα,β,γ of 30-42 μM, PKCε,η,ζ of 80-100 μM. Rottlerin acts as a direct mitochondrial uncoupler, and stimulates autophagy by targeting a signaling cascade upstream of mTORC1. Rottlerin induces apoptosis via caspase 3 activation[1][2][3]. Rottlerin inhibits HIV-1 integration and Rabies virus (RABV) infection[4][5]. Rottlerin, a natural product purified from Mallotus Philippinensis, is a specific PKC inhibitor, with IC50 values for PKCδ of 3-6 μM, PKCα,β,γ of 30-42 μM, PKCε,η,ζ of 80-100 μM. Rottlerin acts as a direct mitochondrial uncoupler, and stimulates autophagy by targeting a signaling cascade upstream of mTORC1. Rottlerin induces apoptosis via caspase 3 activation[1][2][3]. Rottlerin inhibits HIV-1 integration and Rabies virus (RABV) infection[4][5].

N,N-Dimethylsphingosine

C20H41NO2 (327.3137)

N,N-Dimethylsphingosine is an inhibitor of sphingosine kinase. It is a natural metabolite of sphingosine in some cancer cell lines and tissues. N,N-Dimethylsphingosine inhibited U937 cell sphingosine kinase with a Ki value of 3.1 µM. N,N-Dimethylsphingosine induces apoptosis, but it is not an inhibitor of protein kinase C. N,N-Dimethylsphingosine (DMS) has recently been identified as an inducer of pain in a rat model of chronic pain. (PMID: 22267119) It has properties similar to capsaicin (PMID: 16740613). Other studies have indicated that DMS inhibits airway inflammation in asthma (PMID: 18359884) and is cardioprotective (PMID: 16831409). N,N-Dimethylsphingosine is an inhibitor of sphingosine kinase. It is a natural metabolite of sphingosine in some cancer cell lines and tissues.1 N,N-Dimethylsphingosine inhibited U937 cell sphingosine kinase with a Ki value of 3.1 ?M.2 N,N-Dimethylsphingosine induces apoptosis, but it is not an inhibitor of protein kinase C. [HMDB] D004791 - Enzyme Inhibitors

Diflubenzuron

C14H9ClF2N2O2 (310.0321)

Insecticide, interfering with chitin deposition by oral absorption. Diflubenzuron is used on soya beans, citrus, tea, vegetables and mushrooms. Also used as an insecticide in feed for poultry and pigs and as a controlled release bolus in cattl D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Same as: D07829

Rilmenidine

C10H16N2O (180.1263)

C - Cardiovascular system > C02 - Antihypertensives > C02A - Antiadrenergic agents, centrally acting > C02AC - Imidazoline receptor agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Same as: D08482

Moxonidine

C9H12ClN5O (241.073)

Moxonidine (INN) is a new generation centrally acting antihypertensive drug licensed for the treatment of mild to moderate essential hypertension. It may have a role when thiazides, beta-blockers, ACE inhibitors and calcium channel blockers are not appropriate or have failed to control blood pressure. In addition, it demonstrates favourable effects on parameters of the insulin resistance syndrome, apparently independent of blood pressure reduction. It is manufactured by Solvay Pharmaceuticals under the brand name Physiotens. Moxonidine is a selective agonist at the imidazoline receptor subtype 1 (I1). This receptor subtype is found in both the rostral ventro-lateral pressor and ventromedial depressor areas of the medulla oblongata. Moxonidine therefore causes a decrease in sympathetic nervous system activity and, therefore, a decrease in blood pressure. C - Cardiovascular system > C02 - Antihypertensives > C02A - Antiadrenergic agents, centrally acting > C02AC - Imidazoline receptor agonists C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents

Tamsulosin

C20H28N2O5S (408.1719)

Tamsulosin is a selective antagonist at alpha-1A and alpha-1B-adrenoceptors in the prostate, prostatic capsule, prostatic urethra, and bladder neck. At least three discrete alpha1-adrenoceptor subtypes have been identified: alpha-1A, alpha-1B and alpha-1D; their distribution differs between human organs and tissue. Approximately 70\\\% of the alpha1-receptors in human prostate are of the alpha-1A subtype. Blockage of these receptors causes relaxation of smooth muscles in the bladder neck and prostate. G - Genito urinary system and sex hormones > G04 - Urologicals > G04C - Drugs used in benign prostatic hypertrophy > G04CA - Alpha-adrenoreceptor antagonists C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D000089162 - Genitourinary Agents > D064804 - Urological Agents Tamsulosin ((R)-(-)-YM12617 free base) is an inhibitor of α1-adrenergic receptor. Tamsulosin is used for the research of prostatic hyperplasia. Tamsulosin attenuates abdominal aortic aneurysm growth in animal models[1].

aniracetam

C12H13NO3 (219.0895)

N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D018697 - Nootropic Agents C26170 - Protective Agent > C1509 - Neuroprotective Agent Same as: D01883 Aniracetam (Ro 13-5057) is an orally active neuroprotective agent, possessing nootropics effects. Aniracetam potentiates the ionotropic quisqualate (iQA) responses in the CA1 region of rat hippocampal slices. Aniracetam also potentiates the excitatory post synaptic potentials (EPSPs) in Schaffer collateral-commissural synapses. Aniracetam can prevents the CO2-induced impairment of acquisition in hypercapnia model rats. Aniracetam can be used to research cerebral dysfunctional disorders[1][2][3][4].

Naloxone

C19H21NO4 (327.1471)

Naloxone is only found in individuals that have used or taken this drug. It is a specific opiate antagonist that has no agonist activity. It is a competitive antagonist at mu, delta, and kappa opioid receptors. [PubChem]While the mechanism of action of naloxone is not fully understood, the preponderance of evidence suggests that naloxone antagonizes the opioid effects by competing for the same receptor sites, especially the opioid mu receptor. Recently, naloxone has been shown to bind all three opioid receptors (mu, kappa and gamma) but the strongest binding is to the mu receptor. A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AH - Peripheral opioid receptor antagonists V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D009292 - Narcotic Antagonists C78272 - Agent Affecting Nervous System > C681 - Opiate Antagonist

Psilocybine

C12H17N2O4P (284.0926)

D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C47794 - Serotonin Agonist Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Sertraline

C17H17Cl2N (305.0738)

Sertraline is a selective serotonin uptake inhibitor that is used in the treatment of depression. Sertraline hydrochloride (also labeled under numerous brand names: Zoloft, Sertralin, Lustral, Apo-Sertral, Asentra, Gladem, Serlift, Stimuloton, Xydep, Serlain, Concorz) is an orally administered antidepressant of the selective serotonin reuptake inhibitor (SSRI) type. It was first approved by the Food and Drug Administration (FDA) in 1991. Sertraline is an odorless, white, sparingly soluble crystalline solid. The minimum effective dose is usually 50 mg per day (it can be still effective at 25 mg or 37.5 mg), but lower doses may be used in the initial weeks of treatment to acclimate the patients body, especially the liver, to the drug and to minimize the severity of any side effects. Patients who do not experience relief of symptoms at 50 mg a day may have their dose increased, up to 200 mg a day. Sertraline (HCl) is used medically mainly to treat the symptoms of depression and anxiety. It is also prescribed for the treatment of obsessive-compulsive disorder (OCD), post-traumatic stress disorder (PTSD), premenstrual dysphoric disorder (PMDD), panic disorder (PD) and social phobia/social anxiety disorder. A study has shown that sertraline is an effective treatment for impulsive aggressive behavior in personality disordered patients. A selective serotonin uptake inhibitor that is used in the treatment of depression.; Sertraline hydrochloride (also labeled under numerous brand names: Zoloft, Sertralin, Lustral, Apo-Sertral, Asentra, Gladem, Serlift, Stimuloton, Xydep, Serlain, Concorz) is an orally administered antidepressant of the selective serotonin reuptake inhibitor (SSRI) type. It was first approved by the Food and Drug Administration (FDA) in 1991.; Sertraline is an odorless, white, sparingly soluble crystalline solid. The minimum effective dose is usually 50 mg per day (it can be still effective at 25 mg or 37.5 mg), but lower doses may be used in the initial weeks of treatment to acclimate the patients body, especially the liver, to the drug and to minimize the severity of any side effects. Patients who do not experience relief of symptoms at 50 mg a day may have their dose increased, up to 200 mg a day.; Sertraline (HCl) is used medically mainly to treat the symptoms of depression and anxiety. It is also prescribed for the treatment of obsessive-compulsive disorder (OCD), post-traumatic stress disorder (PTSD), premenstrual dysphoric disorder (PMDD), panic disorder (PD) and social phobia/social anxiety disorder.; A study has shown that sertraline is an effective treatment for impulsive aggressive behavior in personality disordered patients. [HMDB] N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AB - Selective serotonin reuptake inhibitors D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C94725 - Selective Serotonin Reuptake Inhibitor D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent CONFIDENCE standard compound; INTERNAL_ID 8627 CONFIDENCE standard compound; INTERNAL_ID 1500 D049990 - Membrane Transport Modulators

Landomycin

C35H61NO12 (687.4194)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01F - Macrolides, lincosamides and streptogramins > J01FA - Macrolides D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic KEIO_ID O016; [MS2] KO009136 KEIO_ID O016

12(S)-HPETE

C20H32O4 (336.23)

12-HPETE is one of the six monohydroperoxy fatty acids produced by the non-enzymatic oxidation of arachidonic acid (Leukotrienes). Reduction of the hydroperoxide yields the more stable hydroxyl fatty acid (+/-)12-HETE. A family of biologically active compounds derived from arachidonic acid by oxidative metabolism through the 5-lipoxygenase pathway. They participate in host defense reactions and pathophysiological conditions such as immediate hypersensitivity and inflammation. They have potent actions on many essential organs and systems, including the cardiovascular, pulmonary, and central nervous system as well as the gastrointestinal tract and the immune system. 12-HPETE is one of the six monohydroperoxy fatty acids produced by the non-enzymatic oxidation of arachidonic acid (Leukotrienes). Reduction of the hydroperoxide yields the more stable hydroxyl fatty acid (+/-)12-HETE. D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

Phosphocreatine

C4H10N3O5P (211.0358)

Phosphocreatine, also known as creatine phosphate (CP) or PCr (Pcr), is a phosphorylated creatine molecule that serves as a rapidly mobilizable reserve of high-energy phosphates in skeletal muscle, myocardium and the brain to recycle adenosine triphosphate, the energy currency of the cell. Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95\\%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67\\% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds (PMID:10079702). Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95\\%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67\\% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds. (PMID: 10079702, Nutr Rev. 1999 Feb;57(2):45-50.) [HMDB] D020011 - Protective Agents > D002316 - Cardiotonic Agents C - Cardiovascular system > C01 - Cardiac therapy D002317 - Cardiovascular Agents KEIO_ID P084; [MS2] KO009218 KEIO_ID P084

Bromocriptine

C32H40BrN5O5 (653.2213)

Bromocriptine mesylate is a semisynthetic ergot alkaloid derivative with potent dopaminergic activity. It is indicated for the management of signs and symptoms of Parkinsonian Syndrome. Bromocriptine also inhibits prolactin secretion and may be used to treat dysfunctions associated with hyperprolactinemia. It also causes sustained suppression of somatotropin (growth hormone) secretion in some patients with acromegaly. Bromocriptine has been associated with pulmonary fibrosis. G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02C - Other gynecologicals > G02CB - Prolactine inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents > N04BC - Dopamine agonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist C26170 - Protective Agent > C1509 - Neuroprotective Agent

Oxymetazoline

C16H24N2O (260.1889)

Oxymetazoline is only found in individuals that have used or taken this drug. It is a direct acting sympathomimetic used as a vasoconstrictor to relieve nasal congestion. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1251)Oxymetazoline is a direct acting sympathomimetic amine, which acts on alpha-adrenergic receptors in the arterioles of the conjunctiva and nasal mucosa. It produces vasoconstriction, resulting in decreased conjunctival congestion in ophthalmic. In nasal it produces constriction, resulting in decreased blood flow and decreased nasal congestion. R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AB - Sympathomimetics, combinations excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AA - Sympathomimetics, plain S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics > S01GA - Sympathomimetics used as decongestants D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D019141 - Respiratory System Agents > D014663 - Nasal Decongestants D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D - Dermatologicals

[8]-Shogaol

C17H24O3 (276.1725)

1-(3,4-Dimethoxyphenyl)-4-decen-3-one is found in ginger. 1-(3,4-Dimethoxyphenyl)-4-decen-3-one is a constituent of ginger (Zingiber officinale) [DFC] (Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.). Constituent of grains of paradise (Amomum melegueta) and Zingiber officinale (ginger) [DFC] C1907 - Drug, Natural Product > C28269 - Phytochemical D009676 - Noxae > D009153 - Mutagens Shogaol ([6]-Shogaol), an active compound isolated from Ginger (Zingiber officinale Rosc), exhibits a variety of biological activities including anticancer, anti-inflammation, and anti-oxidation. Shogaol ([6]-Shogaol), an active compound isolated from Ginger (Zingiber officinale Rosc), exhibits a variety of biological activities including anticancer, anti-inflammation, and anti-oxidation.

Dihomo-alpha-linolenic acid

C20H34O2 (306.2559)

Dihomolinolenic acid, also known as 11,14,17-eicosatrienoic acid or (11z,14z,17z)-eicosa-11,14,17-trienoic acid, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, dihomolinolenic acid is considered to be a fatty acid lipid molecule. Dihomolinolenic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Dihomolinolenic acid can be found in evening primrose, which makes dihomolinolenic acid a potential biomarker for the consumption of this food product. Dihomolinolenic acid can be found primarily in blood and feces. Dihomo-alpha-linolenic acid, also known as 11,14,17-eicosatrienoic acid, is a rare polyunsaturated fatty acid of the omega-3 series. In normal humans, it represents less than 0.25\\% of serum phospholipid fatty acids. However, it is one of the most active essential fatty acids when assayed for the inhibition of fatty acid elongation/desaturation reactions which convert dietary C-18 fatty acids to C-20 eicosanoid precursors. (http://www.caymanchem.com)

Phenylethylamine

C8H11N (121.0891)

Phenylethylamine (PEA) is an aromatic amine, which is a colorless liquid at room temperature. It is soluble in water, ethanol, and ether. Similar to other low-molecular-weight amines, it has a fishy odor. Upon exposure to air, it forms a solid carbonate salt with carbon dioxide. Phenethylamine is strongly basic and forms a stable crystalline hydrochloride salt with a melting point of 217 °C. Phenethylamine is also a skin irritant and possible sensitizer. Phenethylamine also has a constitutional isomer (+)-phenylethylamine (1-phenylethylamine), which has two stereoisomers: (R)-(+)-1-phenylethylamine and (S)-(-)-1-phenylethylamine. In the human brain, 2-phenethylamine is believed to function as a neuromodulator or neurotransmitter (a trace amine). Phenethylamine can be biosynthesized from the amino acid phenylalanine by enzymatic decarboxylation. It is also found in many foods such as chocolate, especially after microbial fermentation. However trace amounts from food are quickly metabolized by the enzyme MAO-B (into phenylacetic acid), preventing significant concentrations from reaching the brain. Phenylethylamine is a precursor to the neurotransmitter phenylethanolamine. High levels of PEA have been found in the urine of schizophrenics but it is not significantly elevated in the serum or CSF of schizophrenics (PMID:7906896, PMID:7360842).¬† Urinary levels of PEA are significantly lower in children with attention deficit hyperactivity disorder (ADHD) (PMID:12205654).¬† It has been found that PEA is the primary compound found in carnivore (especially cat) urine that leads to rodent (mouse and rat) avoidance. In other words, phenylethylamine is useful for scaring off rodent pests.¬† Quantitative HPLC analysis across 38 mammalian species has shown that PEA production in urine is especially enhanced in carnivores, with some producing >3,000-fold more than herbivores (PMID:21690383). Phenethylamine has been found to be a metabolite of Bacillus, Enterococcus and Lactobacillus (PMID:22953951; PMID:17307265; PMID:16630269). Present in cooked cabbage, cheeses, sherry, wine, processed lean fish, cocoa, raw cauliflower, raw beetroot and raw radish. Flavouring ingredient

Cyclic AMP

C10H12N5O6P (329.0525)

Cyclic amp, also known as camp or adenosine 3,5-cyclic monophosphate, is a member of the class of compounds known as 3,5-cyclic purine nucleotides. 3,5-cyclic purine nucleotides are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group. Cyclic amp is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Cyclic amp can be found in a number of food items such as green vegetables, java plum, borage, and wakame, which makes cyclic amp a potential biomarker for the consumption of these food products. Cyclic amp can be found primarily in blood, cerebrospinal fluid (CSF), feces, and urine, as well as throughout all human tissues. Cyclic amp exists in all living species, ranging from bacteria to humans. In humans, cyclic amp is involved in several metabolic pathways, some of which include dopamine activation of neurological reward system, excitatory neural signalling through 5-HTR 4 and serotonin, intracellular signalling through PGD2 receptor and prostaglandin D2, and thioguanine action pathway. Cyclic amp is also involved in several metabolic disorders, some of which include adenosine deaminase deficiency, gout or kelley-seegmiller syndrome, purine nucleoside phosphorylase deficiency, and adenine phosphoribosyltransferase deficiency (APRT). Moreover, cyclic amp is found to be associated with chronic renal failure, headache, meningitis, and hypoxic-ischemic encephalopathy. Cyclic adenosine monophosphate (cAMP, cyclic AMP, or 3,5-cyclic adenosine monophosphate) is a second messenger important in many biological processes. cAMP is a derivative of adenosine triphosphate (ATP) and used for intracellular signal transduction in many different organisms, conveying the cAMP-dependent pathway. It should not be confused with 5-AMP-activated protein kinase (AMP-activated protein kinase) . Cyclic AMP (cAMP) or cyclic adenosine monophosphate is an adenine nucleotide containing one phosphate group which is esterified to both the 3- and 5-positions of the sugar moiety. cAMP is found in all organisms ranging from bacteria to plants to animals. In humans and other mammals it is a second messenger and a key intracellular regulator, functioning as a mediator of activity for a number of hormones, including epinephrine, glucagon and ACTH. cAMP is synthesized from ATP by adenylate cyclase. Adenylate cyclase is located at the inner side of cell membranes. Adenylate cyclase is activated by the hormones glucagon and adrenaline and by G protein. Liver adenylate cyclase responds more strongly to glucagon, and muscle adenylate cyclase responds more strongly to adrenaline. cAMP decomposition into AMP is catalyzed by the enzyme phosphodiesterase. cAMP is primarily used for intracellular signal transduction, such as transferring into cells the effects of hormones like glucagon and adrenaline, which cannot pass through the plasma membrane. cAMP is also involved in the activation of protein kinases. In addition, cAMP binds to and regulates the function of ion channels such as the HCN channels. Hyperpolarization-activated cyclic nucleotide–gated (HCN) channels are integral membrane proteins that serve as nonselective voltage-gated cation channels in the plasma membranes of heart and brain cells. HCN channels are sometimes referred to as pacemaker channels because they help to generate rhythmic activity within groups of heart and brain cells. [Spectral] 3,5-Cyclic AMP (exact mass = 329.05252) and Guanosine (exact mass = 283.09167) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Cyclic AMP (Cyclic adenosine monophosphate), adenosine triphosphate derivative, is an intracellular signaling molecule responsible for directing cellular responses to extracellular signals. Cyclic AMP is an important second messenger in many biological processes[1][2][3]. Cyclic AMP (Cyclic adenosine monophosphate), adenosine triphosphate derivative, is an intracellular signaling molecule responsible for directing cellular responses to extracellular signals. Cyclic AMP is an important second messenger in many biological processes[1][2][3]. Cyclic AMP (Cyclic adenosine monophosphate), adenosine triphosphate derivative, is an intracellular signaling molecule responsible for directing cellular responses to extracellular signals. Cyclic AMP is an important second messenger in many biological processes[1][2][3].

Prostaglandin F2alpha

C20H34O5 (354.2406)

Prostaglandin F2a (PGF2) is one of the earliest discovered and most common prostaglandins. It is actively biosynthesized in various organs of mammals and exhibits a variety of biological activities, including contraction of pulmonary arteries. It is used in medicine to induce labor and as an abortifacient. PGF2a binds to the Prostaglandin F2 receptor (PTGFR) which is a member of the G-protein coupled receptor family. PGF2-alpha mediates luteolysis. Luteolysis is the structural and functional degradation of the corpus luteum (CL) that occurs at the end of the luteal phase of both the estrous and menstrual cycles in the absence of pregnancy. PGF2 may also be involved in modulating intraocular pressure and smooth muscle contraction in the uterus and gastrointestinal tract sphincters. PGF2 is mainly synthesized directly from PGH2 by PGH2 9,11-endoperoxide reductase. A small amount of PGF2 is also produced from PGE2 by PGE2 9-ketoreductase. A PGF2 epimer has been reported to exhibit various biological activities, and its levels are increased in bronchoalveolar lavage fluid, plasma, and urine in patients with mastocytosis and bronchial asthma. PGF2 is synthesized from PGD2 by PGD2 11-ketoreductase. (PMID: 16475787). Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways. Prostaglandin F2a (PGF2) is one of the earliest discovered and most common prostaglandins. It is actively biosynthesized in various organs of mammals and exhibits a variety of biological activities, including contraction of pulmonary arteries. It is used in medicine to induce labor and as an abortifacient. PGF2a binds to the Prostaglandin F2 receptor (PTGFR) which is a member of the G-protein coupled receptor family. PGF2-alpha mediates luteolysis. Luteolysis is the structural and functional degradation of the corpus luteum (CL) that occurs at the end of the luteal phase of both the estrous and menstrual cycles in the absence of pregnancy. PGF2 may also be involved in modulating intraocular pressure and smooth muscle contraction in the uterus and gastrointestinal tract sphincters. PGF2 is mainly synthesized directly from PGH2 by PGH2 9,11-endoperoxide reductase. A small amount of PGF2 is also produced from PGE2 by PGE2 9-ketoreductase. A PGF2 epimer has been reported to exhibit various biological activities, and its levels are increased in bronchoalveolar lavage fluid, plasma, and urine in patients with mastocytosis and bronchial asthma. PGF2 is synthesized from PGD2 by PGD2 11-ketoreductase. (PMID: 16475787) G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02A - Uterotonics > G02AD - Prostaglandins Chemical was purchased from CAY16010 (Lot 171332-126); Diagnostic ions: 353.2, 309.2, 281.1, 253.0, 193.1 D012102 - Reproductive Control Agents > D000019 - Abortifacient Agents D012102 - Reproductive Control Agents > D010120 - Oxytocics C78568 - Prostaglandin Analogue KEIO_ID P066 Dinoprost (Prostaglandin F2α) is an orally active, potent prostaglandin F (PGF) receptor (FP receptor) agonist. Dinoprost is a luteolytic hormone produced locally in the endometrial luminal epithelium and corpus luteum (CL). Dinoprost plays a key role in the onset and progression of labour[1][2].

Clofilium

C21H37ClN+ (338.2614)

C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D049990 - Membrane Transport Modulators

Choline

[C5H14NO]+ (104.1075)

Choline is a basic constituent of lecithin that is found in many plants and animal organs. It is important as a precursor of acetylcholine, as a methyl donor in various metabolic processes, and in lipid metabolism. Choline is now considered to be an essential vitamin. While humans can synthesize small amounts (by converting phosphatidylethanolamine to phosphatidylcholine), it must be consumed in the diet to maintain health. Required levels are between 425 mg/day (female) and 550 mg/day (male). Milk, eggs, liver, and peanuts are especially rich in choline. Most choline is found in phospholipids, namely phosphatidylcholine or lecithin. Choline can be oxidized to form betaine, which is a methyl source for many reactions (i.e. conversion of homocysteine into methionine). Lack of sufficient amounts of choline in the diet can lead to a fatty liver condition and general liver damage. This arises from the lack of VLDL, which is necessary to transport fats away from the liver. Choline deficiency also leads to elevated serum levels of alanine amino transferase and is associated with increased incidence of liver cancer. Nutritional supplement. Occurs free and combined in many animal and vegetable foods with highest concentrations found in egg yolk, meat, fish, milk, cereaks and legumes Choline. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=62-49-7 (retrieved 2024-06-29) (CAS RN: 62-49-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Methacholine

C8H18NO2+ (160.1337)

Methacholine acts as a non-selective muscarinic receptor agonist to stimulate the parasympathetic nervous system. It is most commonly used for diagnosing bronchial hyperreactivity, using the bronchial challenge test. Through this test, the drug causes bronchoconstriction and people with pre-existing airway hyperreactivity, such as asthmatics, will react to lower doses of drug. D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010277 - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D008916 - Miotics D019141 - Respiratory System Agents > D016085 - Bronchoconstrictor Agents V - Various > V04 - Diagnostic agents

γ-Aminobutyric acid

C4H9NO2 (103.0633)

gamma-Aminobutyric acid (GABA) is an inhibitory neurotransmitter found in the nervous systems of widely divergent species, including humans. It is the chief inhibitory neurotransmitter in the vertebrate central nervous system. In vertebrates, GABA acts at inhibitory synapses in the brain. It acts by binding to specific transmembrane receptors in the plasma membrane of both pre- and postsynaptic neurons. This binding causes the opening of ion channels to allow either the flow of negatively-charged chloride ions into the cell or positively-charged potassium ions out of the cell. This will typically result in a negative change in the transmembrane potential, usually causing hyperpolarization. Three general classes of GABA receptor are known (PMID: 10561820). These include GABA-A and GABA-C ionotropic receptors, which are ion channels themselves, and GABA-B metabotropic receptors, which are G protein-coupled receptors that open ion channels via intermediaries known as G proteins (PMID: 10561820). Activation of the GABA-B receptor by GABA causes neuronal membrane hyperpolarization and a resultant inhibition of neurotransmitter release. In addition to binding sites for GABA, the GABA-A receptor has binding sites for benzodiazepines, barbiturates, and neurosteroids. GABA-A receptors are coupled to chloride ion channels. Therefore, activation of the GABA-A receptor induces increased inward chloride ion flux, resulting in membrane hyperpolarization and neuronal inhibition (PMID: 10561820). After release into the synapse, free GABA that does not bind to either the GABA-A or GABA-B receptor complexes can be taken up by neurons and glial cells. Four different GABA membrane transporter proteins (GAT-1, GAT-2, GAT-3, and BGT-1), which differ in their distribution in the CNS, are believed to mediate the uptake of synaptic GABA into neurons and glial cells. The GABA-A receptor subtype regulates neuronal excitability and rapid changes in fear arousal, such as anxiety, panic, and the acute stress response (PMID: 10561820). Drugs that stimulate GABA-A receptors, such as the benzodiazepines and barbiturates, have anxiolytic and anti-seizure effects via GABA-A-mediated reduction of neuronal excitability, which effectively raises the seizure threshold. GABA-A antagonists produce convulsions in animals and there is decreased GABA-A receptor binding in a positron emission tomography (PET) study of patients with panic disorder. Neurons that produce GABA as their output are called GABAergic neurons and have chiefly inhibitory action at receptors in the vertebrate. Medium spiny neurons (MSNs) are a typical example of inhibitory CNS GABAergic cells. GABA has been shown to have excitatory roles in the vertebrate, most notably in the developing cortex. Organisms synthesize GABA from glutamate using the enzyme L-glutamic acid decarboxylase and pyridoxal phosphate as a cofactor (PMID: 12467378). It is worth noting that this involves converting the principal excitatory neurotransmitter (glutamate) into the principal inhibitory one (GABA). Drugs that act as agonists of GABA receptors (known as GABA analogs or GABAergic drugs), or increase the available amount of GABA typically have relaxing, anti-anxiety, and anti-convulsive effects. GABA is found to be deficient in cerebrospinal fluid and the brain in many studies of experimental and human epilepsy. Benzodiazepines (such as Valium) are useful in status epilepticus because they act on GABA receptors. GABA increases in the brain after administration of many seizure medications. Hence, GABA is clearly an antiepileptic nutrient. Inhibitors of GAM metabolism can also produce convulsions. Spasticity and involuntary movement syndromes, such as Parkinsons, Friedreichs ataxia, tardive dyskinesia, and Huntingtons chorea, are all marked by low GABA when amino acid levels are studied. Trials of 2 to 3 g of GABA given orally have been effective in various epilepsy and spasticity syndromes. Agents that elevate GABA are als... Gamma-aminobutyric acid, also known as gaba or 4-aminobutanoic acid, belongs to gamma amino acids and derivatives class of compounds. Those are amino acids having a (-NH2) group attached to the gamma carbon atom. Thus, gamma-aminobutyric acid is considered to be a fatty acid lipid molecule. Gamma-aminobutyric acid is soluble (in water) and a weakly acidic compound (based on its pKa). Gamma-aminobutyric acid can be synthesized from butyric acid. Gamma-aminobutyric acid is also a parent compound for other transformation products, including but not limited to, (1S,2S,5S)-2-(4-glutaridylbenzyl)-5-phenylcyclohexan-1-ol, 4-(methylamino)butyric acid, and pregabalin. Gamma-aminobutyric acid can be found in a number of food items such as watercress, sour cherry, peach, and cardoon, which makes gamma-aminobutyric acid a potential biomarker for the consumption of these food products. Gamma-aminobutyric acid can be found primarily in most biofluids, including urine, cerebrospinal fluid (CSF), blood, and feces, as well as throughout most human tissues. Gamma-aminobutyric acid exists in all living species, ranging from bacteria to humans. In humans, gamma-aminobutyric acid is involved in a couple of metabolic pathways, which include glutamate metabolism and homocarnosinosis. Gamma-aminobutyric acid is also involved in few metabolic disorders, which include 2-hydroxyglutric aciduria (D and L form), 4-hydroxybutyric aciduria/succinic semialdehyde dehydrogenase deficiency, hyperinsulinism-hyperammonemia syndrome, and succinic semialdehyde dehydrogenase deficiency. Moreover, gamma-aminobutyric acid is found to be associated with alzheimers disease, hyper beta-alaninemia, tuberculous meningitis, and hepatic encephalopathy. Gamma-aminobutyric acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. gamma-Aminobutyric acid (γ-Aminobutyric acid) (GABA ) is the chief inhibitory neurotransmitter in the mammalian central nervous system. Its principal role is reducing neuronal excitability throughout the nervous system. In humans, GABA is also directly responsible for the regulation of muscle tone . Chronically high levels of GABA are associated with at least 5 inborn errors of metabolism including: D-2-Hydroxyglutaric Aciduria, 4-Hydroxybutyric Aciduria/Succinic Semialdehyde Dehydrogenase Deficiency, GABA-Transaminase Deficiency, Homocarnosinosis and Succinic semialdehyde dehydrogenase deficiency (T3DB). [Spectral] 4-Aminobutanoate (exact mass = 103.06333) and D-2-Aminobutyrate (exact mass = 103.06333) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018377 - Neurotransmitter Agents > D018682 - GABA Agents KEIO_ID A002 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS γ-Aminobutyric acid (4-Aminobutyric acid) is a major inhibitory neurotransmitter in the adult mammalian brain, binding to the ionotropic GABA receptors (GABAA receptors) and metabotropic receptors (GABAB receptors. γ-Aminobutyric acid shows calming effect by blocking specific signals of central nervous system[1][2]. γ-Aminobutyric acid (4-Aminobutyric acid) is a major inhibitory neurotransmitter in the adult mammalian brain, binding to the ionotropic GABA receptors (GABAA receptors) and metabotropic receptors (GABAB receptors. γ-Aminobutyric acid shows calming effect by blocking specific signals of central nervous system[1][2]. γ-Aminobutyric acid (4-Aminobutyric acid) is a major inhibitory neurotransmitter in the adult mammalian brain, binding to the ionotropic GABA receptors (GABAA receptors) and metabotropic receptors (GABAB receptors. γ-Aminobutyric acid shows calming effect by blocking specific signals of central nervous system[1][2].

Guanosine monophosphate

C10H14N5O8P (363.058)

Guanosine monophosphate (GMP), also known as 5′-guanidylic acid or guanylic acid (conjugate base guanylate), is a nucleotide that is used as a monomer in RNA. It is an ester of phosphoric acid with the nucleoside guanosine. GMP consists of the phosphate group, the pentose sugar ribose, and the nucleobase guanine; hence it is a ribonucleoside monophosphate. Guanosine monophosphate is commercially produced by microbial fermentation. Guanosine monophosphate, also known as guanylic acid or 5-GMP, belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. A guanine nucleotide containing one phosphate group esterified to the sugar moiety and found widely in nature. Guanosine monophosphate exists in all living species, ranging from bacteria to humans. Within humans, guanosine monophosphate participates in a number of enzymatic reactions. In particular, guanosine triphosphate and guanosine monophosphate can be biosynthesized from diguanosine tetraphosphate through its interaction with the enzyme bis(5-nucleosyl)-tetraphosphatase [asymmetrical]. In addition, guanosine monophosphate can be biosynthesized from guanosine diphosphate; which is mediated by the enzyme ectonucleoside triphosphate diphosphohydrolase 5. In humans, guanosine monophosphate is involved in the metabolic disorder called the lesch-nyhan syndrome (lns) pathway. Outside of the human body, guanosine monophosphate has been detected, but not quantified in several different foods, such as common cabbages, tea, winter squash, spearmints, and sugar apples. Guanosine-5-monophosphate, also known as 5-gmp or guanylic acid, is a member of the class of compounds known as purine ribonucleoside monophosphates. Purine ribonucleoside monophosphates are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Guanosine-5-monophosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Guanosine-5-monophosphate can be found in a number of food items such as mustard spinach, swiss chard, watercress, and colorado pinyon, which makes guanosine-5-monophosphate a potential biomarker for the consumption of these food products. Guanosine-5-monophosphate can be found primarily in blood and saliva, as well as throughout most human tissues. Guanosine-5-monophosphate exists in all living species, ranging from bacteria to humans. In humans, guanosine-5-monophosphate is involved in several metabolic pathways, some of which include clarithromycin action pathway, erythromycin action pathway, minocycline action pathway, and tetracycline action pathway. Guanosine-5-monophosphate is also involved in several metabolic disorders, some of which include gout or kelley-seegmiller syndrome, xanthine dehydrogenase deficiency (xanthinuria), aICA-Ribosiduria, and molybdenum cofactor deficiency. Guanosine monophosphate is known as E number reference E626.[7] In the form of its salts, such as disodium guanylate (E627), dipotassium guanylate (E628) and calcium guanylate (E629), are food additives used as flavor enhancers to provide the umami taste.[7] It is often used in synergy with disodium inosinate; the combination is known as disodium 5′-ribonucleotides. Disodium guanylate is often found in instant noodles, potato chips and snacks, savoury rice, tinned vegetables, cured meats, and packet soup. As it is a fairly expensive additive, it is usually not used independently of glutamic acid or monosodium glutamate (MSG), which also contribute umami. If inosinate and guanylate salts are present in a list of ingredients but MSG does not appear to be, the glutamic acid is likely provided as part of another ingredient, such as a processed soy protein complex (hydrolyzed soy protein), autolyzed yeast, or soy sauce. 5'-Guanylic acid (5'-GMP) is involved in several metabolic disorders, including the AICA-ribosiduria pathway, adenosine deaminase deficiency, adenine phosphoribosyltransferase deficiency (aprt), and the 2-hydroxyglutric aciduria pathway. 5'-Guanylic acid (5'-GMP) is involved in several metabolic disorders, including the AICA-ribosiduria pathway, adenosine deaminase deficiency, adenine phosphoribosyltransferase deficiency (aprt), and the 2-hydroxyglutric aciduria pathway.

1,10-Phenanthroline

C12H8N2 (180.0687)

CONFIDENCE standard compound; INTERNAL_ID 1008; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5191; ORIGINAL_PRECURSOR_SCAN_NO 5190 CONFIDENCE standard compound; INTERNAL_ID 1008; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5188; ORIGINAL_PRECURSOR_SCAN_NO 5186 CONFIDENCE standard compound; INTERNAL_ID 1008; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5119; ORIGINAL_PRECURSOR_SCAN_NO 5117 CONFIDENCE standard compound; INTERNAL_ID 1008; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5135; ORIGINAL_PRECURSOR_SCAN_NO 5132 CONFIDENCE standard compound; INTERNAL_ID 1008; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5127; ORIGINAL_PRECURSOR_SCAN_NO 5126 CONFIDENCE standard compound; INTERNAL_ID 1008; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5090; ORIGINAL_PRECURSOR_SCAN_NO 5089 CONFIDENCE standard compound; INTERNAL_ID 176; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5120; ORIGINAL_PRECURSOR_SCAN_NO 5117 CONFIDENCE standard compound; INTERNAL_ID 176; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5192; ORIGINAL_PRECURSOR_SCAN_NO 5190 CONFIDENCE standard compound; INTERNAL_ID 176; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5090; ORIGINAL_PRECURSOR_SCAN_NO 5087 CONFIDENCE standard compound; INTERNAL_ID 176; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5117; ORIGINAL_PRECURSOR_SCAN_NO 5116 CONFIDENCE standard compound; INTERNAL_ID 176; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5141; ORIGINAL_PRECURSOR_SCAN_NO 5139 CONFIDENCE standard compound; INTERNAL_ID 176; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5194; ORIGINAL_PRECURSOR_SCAN_NO 5193 D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007364 - Intercalating Agents D064449 - Sequestering Agents > D002614 - Chelating Agents > D007502 - Iron Chelating Agents Acquisition and generation of the data is financially supported in part by CREST/JST. D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors KEIO_ID P057

Amitrole

C2H4N4 (84.0436)

CONFIDENCE standard compound; INTERNAL_ID 8107 CONFIDENCE standard compound; INTERNAL_ID 2792 D004791 - Enzyme Inhibitors KEIO_ID A045

Fenoldopam

C16H16ClNO3 (305.0819)

Fenoldopam is only found in individuals that have used or taken this drug. It is a dopamine D1 receptor agonist that is used as an antihypertensive agent. It lowers blood pressure through arteriolar vasodilation. [PubChem]Fenoldopam is a rapid-acting vasodilator. It is an agonist for D₁-like dopamine receptors and binds with moderate affinity to α₂-adrenoceptors. It has no significant affinity for D₂-like receptors, α₁ and β-adrenoceptors, 5_HT1 and 5_HT2 receptors, or muscarinic receptors. Fenoldopam is a racemic mixture with the R-isomer responsible for the biological activity. The R-isomer has approximately 250-fold higher affinity for D₁-like receptors than does the S-isomer. In non-clinical studies, fenoldopam had no agonist effect on presynaptic D₂-like dopamine receptors, or α or β -adrenoceptors, nor did it affect angiotensin-converting enzyme activity. Fenoldopam may increase norepinephrine plasma concentration. C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

Cyclic GMP

C10H12N5O7P (345.0474)

Cyclic-gmp, also known as cgmp or guanosine 3,5-cyclic monophosphate, is a member of the class of compounds known as 3,5-cyclic purine nucleotides. 3,5-cyclic purine nucleotides are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group. Cyclic-gmp is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Cyclic-gmp can be found in a number of food items such as common sage, jews ear, java plum, and pepper (c. chinense), which makes cyclic-gmp a potential biomarker for the consumption of these food products. Cyclic-gmp can be found primarily in blood and cerebrospinal fluid (CSF), as well as throughout most human tissues. Cyclic-gmp exists in all living species, ranging from bacteria to humans. Moreover, cyclic-gmp is found to be associated with headache. Guanosine cyclic 3,5-(hydrogen phosphate). A guanine nucleotide containing one phosphate group which is esterified to the sugar moiety in both the 3- and 5-positions. It is a cellular regulatory agent and has been described as a second messenger. Its levels increase in response to a variety of hormones, including acetylcholine, insulin, and oxytocin and it has been found to activate specific protein kinases. (From Merck Index, 11th ed). Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Lipoamide

C8H15NOS2 (205.0595)

Lipoamide is a trivial name for 6,8-dithiooctanoic amide. It is 6,8-dithiooctanoic acids functional form where the carboxyl group is attached to protein (or any other amine) by an amide linkage (containing -NH2) to an amino group. Lipoamide forms a thioester bond, oxidizing the disulfide bond, with acetaldehyde (pyruvate after it has been decarboxylated). It then transfers the acetaldehyde group to CoA which can then continue in the TCA cycle. Lipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG:C00248). It is generated from dihydrolipoamide via the enzyme dihydrolipoamide dehydrogenase (EC:1.8.1.4) and then converted to S-glutaryl-dihydrolipoamide via the enzyme oxoglutarate dehydrogenase (EC:1.2.4.2). Lipoamide is the oxidized form of glutathione. (PMID:8957191) KEIO_ID L031; [MS2] KO009031 KEIO_ID L031

Methoxamine

C11H17NO3 (211.1208)

Methoxamine is only found in individuals that have used or taken this drug. It is an alpha-adrenergic agonist that causes prolonged peripheral vasoconstriction. It has little if any direct effect on the central nervous system. [PubChem]Methoxamine acts through peripheral vasoconstriction by acting as a pure alpha-1 adrenergic receptor agonist, consequently increasing systemic blood pressure (both systolic and diastolic). C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents KEIO_ID M169; [MS2] KO009056 KEIO_ID M169

Allyl isothiocyanate

C4H5NS (99.0143)

Allyl isothiocyanate is a volatile organic compound. Allyl isothiocyanate (AITC) is a constituent of mustard, horseradish and wasabi and certain vegetables found in the human diet, mostly in cruciferous vegetables. AITC is a colorless to pale yellow liquid that is slightly soluble in water, but soluble in most organic solvents. AITC possesses numerous biochemical and physiological activities. It is cytotoxic and tumorigenic at high doses and is also a modulator of enzymes involved in metabolism of xenobiotics, including carcinogens. It is plausible that the wide consumption of dietary AITC may have profound effects on human health. oxidative DNA damage may play important roles in carcinogenic processes induced by AITC. Allergic contact dermatitis from AICT is well known but infrequently reported. AITC is occasionally found as a volatile component of normal human biofluids. (PMID:5556886, 8222057, 8000299, 10754276, 15373848). Chief constituent of natural mustard oiland is also found in cooked cabbage, horseradish, etc. Flavouring ingredient. Potential nutriceutical D000074385 - Food Ingredients > D005503 - Food Additives > D005520 - Food Preservatives

Phosphate

H3O4P (97.9769)

Phosphate is a salt of phosphoric acid and is an essential component of life. Organic phosphates are important in biochemistry, biogeochemistry, and ecology. In biological systems, phosphorus is found as a free phosphate ion in solution and is called inorganic phosphate, to distinguish it from phosphates bound in various phosphate esters. Inorganic phosphate is generally denoted Pi and at physiological (neutral) pH primarily consists of a mixture of HPO2-4 and H2PO-4 ions. Phosphates are most commonly found in the form of adenosine phosphates (AMP, ADP, and ATP) and in DNA and RNA, and can be released by the hydrolysis of ATP or ADP. Similar reactions exist for the other nucleoside diphosphates and triphosphates. Phosphoanhydride bonds in ADP and ATP, or other nucleoside diphosphates and triphosphates, contain high amounts of energy which give them their vital role in all living organisms. Phosphate must be actively transported into cells against its electrochemical gradient. In vertebrates, two unrelated families of Na+-dependent Pi transporters carry out this task. Remarkably, the two families transport different Pi species: whereas type II Na+/Pi cotransporters (SCL34) prefer divalent HPO4(2), type III Na+/Pi cotransporters (SLC20) transport monovalent H2PO4. The SCL34 family comprises both electrogenic and electroneutral members that are expressed in various epithelia and other polarized cells. Through regulated activity in apical membranes of the gut and kidney, they maintain body Pi homeostasis, and in salivary and mammary glands, liver, and testes they play a role in modulating the Pi content of luminal fluids. Phosphate levels in the blood play an important role in hormone signalling and in bone homeostasis. In classical endocrine regulation, low serum phosphate induces the renal production of the secosteroid hormone 1,25-dihydroxyvitamin D3 (1,25(OH)2D3). This active metabolite of vitamin D acts to restore circulating mineral (i.e. phosphate and calcium) levels by increasing absorption in the intestine, reabsorption in the kidney, and mobilization of calcium and phosphate from bone. Thus, chronic renal failure is associated with hyperparathyroidism, which in turn contributes to osteomalacia (softening of the bones). Another complication of chronic renal failure is hyperphosphatemia (low levels of phosphate in the blood). Hyperphosphatemia (excess levels of phosphate in the blood) is a prevalent condition in kidney dialysis patients and is associated with increased risk of mortality. Hypophosphatemia (hungry bone syndrome) has been associated with postoperative electrolyte aberrations and after parathyroidectomy (PMID: 17581921, 11169009, 11039261, 9159312, 17625581). Fibroblast growth factor 23 (FGF-23) has recently been recognized as a key mediator of phosphate homeostasis and its most notable effect is the promotion of phosphate excretion. FGF-23 was discovered to be involved in diseases such as autosomal dominant hypophosphatemic rickets, X-linked hypophosphatemia, and tumour-induced osteomalacia in which phosphate wasting was coupled to inappropriately low levels of 1,25(OH)2D3. FGF-23 is regulated by dietary phosphate in humans. In particular, it was found that phosphate restriction decreased FGF-23, and phosphate loading increased FGF-23. In agriculture, phosphate refers to one of the three primary plant nutrients, and it is a component of fertilizers. In ecological terms, because of its important role in biological systems, phosphate is a highly sought after resource. Consequently, it is often a limiting reagent in environments, and its availability may govern the rate of growth of organisms. Addition of high levels of phosphate to environments and to micro-environments in which it is typically rare can have significant ecological consequences. In the context of pollution, phosphates are a principal component of total dissolved solids, a major indicator of water quality. Dihydrogen phosphate is an inorganic sal... Found in fruit juices. It is used in foods as an acidulant for drinks and candies, pH control agent, buffering agent, flavour enhancer, flavouring agent, sequestrant, stabiliser and thickener, and synergist D001697 - Biomedical and Dental Materials > D003764 - Dental Materials

Palmitoylcarnitine

C23H45NO4 (399.3348)

D018977 - Micronutrients > D014815 - Vitamins CONFIDENCE standard compound; INTERNAL_ID 250

ANTHRACENE

C14H10 (178.0782)

Anthracene, also known as anthrazen or anthracene, sodium salt, ion (1-), is a member of the class of compounds known as anthracenes. Anthracenes are organic compounds containing a system of three linearly fused benzene rings. Anthracene can be found in sorrel, which makes anthracene a potential biomarker for the consumption of this food product. Anthracene is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Anthracene is a solid polycyclic aromatic hydrocarbon (PAH) of formula C14H10, consisting of three fused benzene rings. It is a component of coal tar. Anthracene is used in the production of the red dye alizarin and other dyes. Anthracene is colorless but exhibits a blue (400-500 nm peak) fluorescence under ultraviolet radiation . PAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system (L10) (T3DB).

15-HETE

C20H32O3 (320.2351)

15-HETE is a hydroxyeicosatetraenoic acid. Hydroxyeicosatetraenoic acids (HETEs) are formed by the 5-, 12-, and 15-lipoxygenase (LO) pathways. The 5- and 12-LO products are mainly proinflammatory in the skin whereas the main 15-LO product 15-HETE has antiinflammatory capacities. In vitro, 15-HETE has been shown to inhibit LTB4 formation, 12-HETE formation, and specifically inhibits the neutrophil chemotactic effect of LTB4. The inhibition of LTB4 formation is probably due to modulation of the 5-LO because no changes in PGE2 formation have been determined. In vivo, 15-HETE inhibits LTB4-induced erythema and edema, and reduces LTB4 in the synovial fluid of carragheenan-induced experimental arthritis in dogs. 15-HETE also has some immunomodulatory effects. It inhibits the mixed lymphocyte reaction, induces generation of murine cytotoxic suppressor T cells, and it decreases interferon production by murine lymphoma cells. Furthermore, IL-4 and IL-13 have recently been shown to be potent activators of the 15-LO in mononuclear cells (PMID: 11104340). 15(S)-HETE is found to be associated with Zellweger syndrome, which is an inborn error of metabolism. 15(S)-HETE is a hydroxyeicosatetraenoic acid. Hydroxyeicosatetraenoic acids (HETEs) are formed by the 5-, 12- and 15-lipoxygenase (LO) pathways. 5- and 12-LO products are mainly proinflammatory in the skin whereas the main 15-LO product 15-HETE has antiinflammatory capacities. In vitro 15-HETE has been shown to inhibit LTB4 formation, 12-HETE formation and specifically inhibits the neutrophil chemotactic effect of LTB4. The inhibition of LTB4 formation is probably due to modulation of the 5-LO because no changes in PGE2 formation have been determined. In vivo, 15-HETE inhibits LTB4-induced erythema and edema, and reduces LTB4 in the synovial fluid of carragheenan-induced experimental arthritis in dogs. 15-HETE has also some immunomodulatory effects. It inhibits the mixed lymphocyte reaction, induces generation of murine cytotoxic suppressor T cells, and it decreases interferon production by murine lymphoma cells. Furthermore, IL-4 and IL-13 have recently been shown to be potent activators of the 15-LO in mononuclear cells. (PMID: 11104340) [HMDB] 15(S)-HETE. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=54845-95-3 (retrieved 2024-07-10) (CAS RN: 54845-95-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

5-HETE

C20H32O3 (320.2351)

5-Hydroxyeicosatetraenoic acid (5-HETE) is an endogenous eicosanoid. 5-HETE is an intermediate in the pathway of leukotriene synthesis. In addition, it is a modulator of tubuloglomerular feedback.; 5-hydroxyeicosatetraenoic acid (5-HETE) is an endogenous eicosanoid. 5-HETE is an intermediate in Arachidonic acid metabolism. It is converted from 5(S)-HPETE via the enzyme glutathione peroxidase (EC 1.11.1.9)and then it is converted to 5-OxoETE. It is also involved in the pathway of leukotriene synthesis. In addition, it is a modulator of tubuloglomerular feedback. 5-HETE is found in corn. 5-hydroxyeicosatetraenoic acid (5-HETE) is an endogenous eicosanoid. 5-HETE is an intermediate in arachidonic acid metabolism. It is converted from 5(S)-HPETE via the enzyme glutathione peroxidase (EC 1.11.1.9)and then converted to 5-OxoETE. It is also involved in the pathway of leukotriene synthesis. In addition, it is a modulator of tubuloglomerular feedback.

Leukotriene B4

C20H32O4 (336.23)

A leukotriene composed of (6Z,8E,10E,14Z)-icosatetraenoic acid having (5S)- and (12R)-hydroxy substituents. It is a lipid mediator of inflammation that is generated from arachidonic acid via the 5-lipoxygenase pathway. Chemical was purchased from CAY20110 (Lot 0439924-0).; Diagnostic ions: 335.1, 317.2, 195.1, 129.0, 115.0, 111.5

Leukotriene D4

C25H40N2O6S (496.2607)

Leukotriene D4 (LTD4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. LTD4 is a pro-inflammatory mediator known to mediate its effects through specific cell-surface receptors belonging to the G-protein-coupled receptor family, namely the high-affinity CysLT1 (cysteinyl leukotriene 1) receptor. LTD4 is present at high levels in many inflammatory conditions, and areas of chronic inflammation have an increased risk for subsequent cancer development. LTD4 is associated with the pathogenesis of several inflammatory disorders, such as asthma and inflammatory bowel disease. Exposure to LTD4 increases survival and proliferation in intestinal epithelial cells. CysLT1 regulator is up-regulated in colon cancer tissue and LTD4 signalling facilitates the survival of cancer cells. LTD4 could reduce apoptosis in non-transformed epithelial cells. LTD4 causes up-regulation of beta-catenin through the CysLT1 receptor, PI3K (phosphoinositide 3-kinase), and GSK-3β (glycogen synthase kinase 3β). LTD4 induces beta-catenin translocation to the nucleus and activation of TCF/LEF family of transcription factors. LTD4 causes accumulation of free beta-catenin in non-transformed intestinal epithelial cells through the CysLT1 receptor, and this accumulation is dependent upon the activation of PI3K as well as GSK-3β inactivation (PMID: 16042577, 12607939). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent and are able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis through receptor-mediated G-protein linked signaling pathways. Leukotriene D4 (LTD4) is a cysteinyl leukotriene a family of potent inflammatory mediators. LTD4 is a pro-inflammatory mediator known to mediate its effects through specific cell-surface receptors belonging to the G-protein-coupled receptor family, namely the high-affinity CysLT1 (cysteinyl leukotriene 1) receptor. LTD4 is present at high levels in many inflammatory conditions, and areas of chronic inflammation have an increased risk for subsequent cancer development; LTD4 is associated with the pathogenesis of several inflammatory disorders, such as asthma and inflammatory bowel disease. Exposure to LTD4 increases survival and proliferation in intestinal epithelial cells. CysLT1 regulator is up-regulated in colon cancer tissue and LTD4 signalling facilitates the survival of cancer cells. LTD4 could reduce apoptosis in non-transformed epithelial cells. LTD4 causes up-regulation of b-catenin through the CysLT1 receptor, PI3K (phosphoinositide 3-kinase) and GSK-3b (glycogen synthase kinase 3b). LTD4 induces b-catenin translocation to the nucleus and activation of TCF/LEF family of transcription factors. LTD4 causes accumulation of free b-catenin in non-transformed intestinal epithelial cells through the CysLT1 receptor, and this accumulation is dependent upon the activation of PI3K as well as GSK-3b inactivation. (PMID: 16042577, 12607939)

Leupeptin

C20H38N6O4 (426.2954)

A tripeptide composed of N-acetylleucyl, leucyl and argininal residues joined in sequenceby peptide linkages. It is an inhibitor of the calpains, a family of calcium-activated proteases which promote cell death. D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015853 - Cysteine Proteinase Inhibitors D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D007976 - Leupeptins Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID L006; [MS2] KO009038 KEIO_ID L006

threo-b-methylaspartate

C5H9NO4 (147.0532)

Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID M009

Mecamylamine

C11H21N (167.1674)

A nicotinic antagonist that is well absorbed from the gastrointestinal tract and crosses the blood-brain barrier. Mecamylamine has been used as a ganglionic blocker in treating hypertension, but, like most ganglionic blockers, is more often used now as a research tool. [PubChem] C - Cardiovascular system > C02 - Antihypertensives > C02B - Antiadrenergic agents, ganglion-blocking > C02BB - Secondary and tertiary amines D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D005730 - Ganglionic Blockers D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists Acquisition and generation of the data is financially supported in part by CREST/JST. D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents KEIO_ID M039

Methysergide

C21H27N3O2 (353.2103)

An ergot derivative that is a congener of lysergic acid diethylamide. It antagonizes the effects of serotonin in blood vessels and gastrointestinal smooth muscle, but has few of the properties of other ergot alkaloids. Methysergide is used prophylactically in migraine and other vascular headaches and to antagonize serotonin in the carcinoid syndrome. [PubChem] N - Nervous system > N02 - Analgesics > N02C - Antimigraine preparations > N02CA - Ergot alkaloids D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists C78272 - Agent Affecting Nervous System > C47794 - Serotonin Agonist D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents KEIO_ID M156; [MS2] KO009047 KEIO_ID M156

Neomycin

C23H46N6O13 (614.3123)

A component of neomycin that is produced by Streptomyces fradiae. On hydrolysis it yields neamine and neobiosamine B. (From Merck Index, 11th ed). Neomycin is a bactericidal aminoglycoside antibiotic that binds to the 30S ribosome of susceptible organisms. Binding interferes with mRNA binding and acceptor tRNA sites and results in the production of non-functional or toxic peptides. A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07A - Intestinal antiinfectives > A07AA - Antibiotics B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05C - Irrigating solutions > B05CA - Antiinfectives D - Dermatologicals > D09 - Medicated dressings > D09A - Medicated dressings > D09AA - Medicated dressings with antiinfectives D - Dermatologicals > D06 - Antibiotics and chemotherapeutics for dermatological use > D06A - Antibiotics for topical use S - Sensory organs > S03 - Ophthalmological and otological preparations > S03A - Antiinfectives > S03AA - Antiinfectives R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01G - Aminoglycoside antibacterials R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations > R02AB - Antibiotics S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AA - Antibiotics S - Sensory organs > S02 - Otologicals > S02A - Antiinfectives > S02AA - Antiinfectives C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic KEIO_ID N022

Ergonovine

C19H23N3O2 (325.179)

Ergonovine is only found in individuals that have used or taken this drug. It is an ergot alkaloid with uterine and vascular smooth muscle contractile properties. [PubChem]Ergonovine directly stimulates the uterine muscle to increase force and frequency of contractions. With usual doses, these contractions precede periods of relaxation; with larger doses, basal uterine tone is elevated and these relaxation periods will be decreased. Contraction of the uterine wall around bleeding vessels at the placental site produces hemostasis. Ergonovine also induces cervical contractions. The sensitivity of the uterus to the oxytocic effect is much greater toward the end of pregnancy. The oxytocic actions of ergonovine are greater than its vascular effects. Ergonovine, like other ergot alkaloids, produces arterial vasoconstriction by stimulation of alpha-adrenergic and serotonin receptors and inhibition of endothelial-derived relaxation factor release. It is a less potent vasoconstrictor than ergotamine. As a diagnostic aid (coronary vasospasm), ergonovine causes vasoconstriction of coronary arteries. G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02A - Uterotonics > G02AB - Ergot alkaloids C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D012102 - Reproductive Control Agents > D010120 - Oxytocics

Digitin

C56H92O29 (1228.5724)

D020011 - Protective Agents > D002316 - Cardiotonic Agents > D004071 - Digitalis Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents Digitonin, a glycoside obtained from Digitalis purpurea, could increase cell permeability by binding to cholesterol molecules and reduce tumor growth[1]. Digitonin is an natural detergent[2]. Digitonin, a glycoside obtained from Digitalis purpurea, could increase cell permeability by binding to cholesterol molecules and reduce tumor growth[1]. Digitonin is an natural detergent[2].

Glycerylphosphorylethanolamine

C5H14NO6P (215.0559)

Glycerylphosphorylethanolamine is a membrane breakdown product resulting from the cleavage of the lipid group from glycerophosphoethanlomine fatty acids (i.e. phosphatidylethanolamine). It acts as a growth stimulant for hepatocytes. A membrane breakdown product resulting from the cleavage of the lipid group from glycerophosphoethanlomine fatty acids (i.e. phosphatidylethanolamine). It acts as a growth stimulant for hepatocytes. [HMDB]

2-Deoxy-D-glucose

C6H12O5 (164.0685)

D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D009676 - Noxae > D000963 - Antimetabolites

Naadp

[C21H28N6O18P3]+ (745.0673)

Uridine triphosphate

C9H15N2O15P3 (483.9685)

Uridine 5-triphosphate, also known as utp or uridine triphosphoric acid, is a member of the class of compounds known as pyrimidine ribonucleoside triphosphates. Pyrimidine ribonucleoside triphosphates are pyrimidine ribobucleotides with triphosphate group linked to the ribose moiety. Uridine 5-triphosphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Uridine 5-triphosphate can be found in a number of food items such as persian lime, nectarine, chinese water chestnut, and soft-necked garlic, which makes uridine 5-triphosphate a potential biomarker for the consumption of these food products. Uridine 5-triphosphate can be found primarily in saliva. Uridine 5-triphosphate exists in all living species, ranging from bacteria to humans. In humans, uridine 5-triphosphate is involved in several metabolic pathways, some of which include josamycin action pathway, clomocycline action pathway, chloramphenicol action pathway, and amikacin action pathway. Uridine 5-triphosphate is also involved in several metabolic disorders, some of which include GLUT-1 deficiency syndrome, glycogenosis, type VI. hers disease, MNGIE (mitochondrial neurogastrointestinal encephalopathy), and galactosemia II (GALK). Uridine-5-triphosphate (UTP) is a pyrimidine nucleoside triphosphate, consisting of the organic base uracil linked to the 1 carbon of the ribose sugar, and esterified with tri-phosphoric acid at the 5 position. Its main role is as substrate for the synthesis of RNA during transcription . Uridine triphosphate, also known as 5-UTP or UTP, belongs to the class of organic compounds known as pyrimidine ribonucleoside triphosphates. These are pyrimidine ribobucleotides with triphosphate group linked to the ribose moiety. More specifically, UTP is a pyrimidine nucleoside triphosphate, consisting of the organic base uracil linked to the 1′ carbon of the ribose sugar, and esterified with tri-phosphoric acid at the 5′ position. Uridine triphosphate exists in all living species, ranging from bacteria to plants to humans. The main role of UTP is as substrate for the synthesis of RNA during transcription. UTP is the precursor for the production of CTP via the enzyme known as CTP Synthetase. UTP can be biosynthesized from UDP by the enzyme known as nucleoside diphosphate kinase by using phosphate group from ATP. UTP also has the role of a source of energy or an activator of substrates in a variety of metabolic reactions. For instance UTP can be used to activate Glucose-1-phosphate, leading to the formation of UDP-glucose and inorganic phosphate. The resulting UDP-glucose can be used in the synthesis of glycogen. UTP is also used in the metabolism of galactose, where the activated form of galactose, called UDP-galactose can be converted to UDP-glucose. UDP-glucuronate, another product of UTP reacting with glucuronic acid, is a sugar used in the creation of polysaccharides and is an intermediate in the biosynthesis of ascorbic acid (except in primates and guinea pigs). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Methylamine

CH5N (31.0422)

Methylamine occurs endogenously from amine catabolism and its tissue levels increase in some pathological conditions, including diabetes. Interestingly, methylamine and ammonia levels are reciprocally controlled by a semicarbazide-sensitive amine oxidase activity that deaminates methylamine to formaldehyde with the production of ammonia and hydrogen peroxide. Methylamine also targets the voltage-operated neuronal potassium channels, probably inducing release of neurotransmitter(s). Semicarbazide-sensitive amine oxidase (SSAO) catalyzes the deamination of primary amines. Such deamination has been shown capable of regulating glucose transport in adipose cells. It has been independently discovered that the primary structure of vascular adhesion protein-1 (VAP-1) is identical to SSAO. Increased serum SSAO activities have been found in patients with diabetic mellitus, vascular disorders, and Alzheimers disease. The SSAO-catalyzed deamination of endogenous substrates like methylamine led to production of toxic formaldehyde. Chronic elevated methylamine increases the excretion of malondialdehyde and microalbuminuria. Amine oxidase substrates such as methylamine have been shown to stimulate glucose uptake by increasing the recruitment of the glucose transporter GLUT4 from vesicles within the cell to the cell surface. Inhibition of this effect by the presence of semicarbazide and catalase led to the suggestion that the process is mediated by the hydrogen peroxide produced in the oxidation of these amines (PMID: 16049393 , 12686132 , 17406961). Methylamine has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). Methylamine is a colourless gas derivative of ammonia, but with one H atom replaced by a methyl group. It is the simplest primary amine. It has a strong odor similar to fish. Methylamine is used as a building block for the synthesis of many other commercially available compounds. Hundreds of millions of kilograms are produced annually. Methylamine is found in many foods, some of which are french plantain, tea, barley, and wild celery.

Potassium

K+ (38.9637)

Potassium is an essential electrolyte. Potassium balance is crucial for regulating the excitability of nerves and muscles and so critical for regulating contractility of cardiac muscle. Although the most important changes seen in the presence of deranged potassium are cardiac, smooth muscle is also affected with increasing muscle weakness, a feature of both hyperkalaemia and hypokalaemia. Physiologically, it exists as an ion in the body. Potassium (K+) is a positively charged electrolyte, cation, which is present throughout the body in both intracellular and extracellular fluids. The majority of body potassium, >90\\%, are intracellular. It moves freely from intracellular fluid (ICF) to extracellular fluid (ECF) and vice versa when adenosine triphosphate increases the permeability of the cell membrane. It is mainly replaced inside or outside the cells by another cation, sodium (Na+). The movement of potassium into or out of the cells is linked to certain body hormones and also to certain physiological states. Standard laboratory tests measure ECF potassium. Potassium enters the body rapidly during food ingestion. Insulin is produced when a meal is eaten; this causes the temporary movement of potassium from ECF to ICF. Over the ensuing hours, the kidneys excrete the ingested potassium and homeostasis is returned. In the critically ill patient, suffering from hyperkalaemia, this mechanism can be manipulated beneficially by administering high concentration (50\\%) intravenous glucose. Insulin can be added to the glucose, but glucose alone will stimulate insulin production and cause movement of potassium from ECF to ICF. The stimulation of alpha receptors causes increased movement of potassium from ICF to ECF. A noradrenaline infusion can elevate serum potassium levels. An adrenaline infusion, or elevated adrenaline levels, can lower serum potassium levels. Metabolic acidosis causes a rise in extracellular potassium levels. In this situation, excess of hydrogen ions (H+) are exchanged for intracellular potassium ions, probably as a result of the cellular response to a falling blood pH. Metabolic alkalosis causes the opposite effect, with potassium moving into the cells. (PMID: 17883675) [HMDB]. Potassium is found in many foods, some of which are half-highbush blueberry, liquor, grouper, and squashberry. Potassium is an essential electrolyte. Potassium balance is crucial for regulating the excitability of nerves and muscles and so critical for regulating contractility of cardiac muscle. Although the most important changes seen in the presence of deranged potassium are cardiac, smooth muscle is also affected with increasing muscle weakness, a feature of both hyperkalaemia and hypokalaemia. Physiologically, it exists as an ion in the body. Potassium (K+) is a positively charged electrolyte, cation, which is present throughout the body in both intracellular and extracellular fluids. The majority of body potassium, >90\\%, are intracellular. It moves freely from intracellular fluid (ICF) to extracellular fluid (ECF) and vice versa when adenosine triphosphate increases the permeability of the cell membrane. It is mainly replaced inside or outside the cells by another cation, sodium (Na+). The movement of potassium into or out of the cells is linked to certain body hormones and also to certain physiological states. Standard laboratory tests measure ECF potassium. Potassium enters the body rapidly during food ingestion. Insulin is produced when a meal is eaten; this causes the temporary movement of potassium from ECF to ICF. Over the ensuing hours, the kidneys excrete the ingested potassium and homeostasis is returned. In the critically ill patient, suffering from hyperkalaemia, this mechanism can be manipulated beneficially by administering high concentration (50\\%) intravenous glucose. Insulin can be added to the glucose, but glucose alone will stimulate insulin production and cause movement of potassium from ECF to ICF. The stimulation of alpha receptors causes increased movement of potassium from ICF to ECF. A noradrenaline infusion can elevate serum potassium levels. An adrenaline infusion, or elevated adrenaline levels, can lower serum potassium levels. Metabolic acidosis causes a rise in extracellular potassium levels. In this situation, excess of hydrogen ions (H+) are exchanged for intracellular potassium ions, probably as a result of the cellular response to a falling blood pH. Metabolic alkalosis causes the opposite effect, with potassium moving into the cells. (PMID: 17883675).

Magnesium

Mg+2 (23.985)

Bradykinin

C50H73N15O11 (1059.5614)

Bradykinin is a vasoactive kinin that is liberated from its substrate kininogen by the action of kallikrein, and is known to be involved in a wide range of biologic processes. It may play an important role in blood pressure regulation and the maintenance of normal blood flow. Moreover, in various pathologic states of the cardiovascular system, it appears to provide protective actions against ischemic injury, ventricular hypertrophy, congestive heart failure, and thrombosis. Bradykinin is a potent vasodilator that acts through endothelial B2 kinin receptors to stimulate the release of nitric oxide and endothelium-derived hyperpolarizing factor. Bradykinin deficiency states may play a role in some forms of hypertension, and a relative deficiency in bradykinin may be a contributing factor to worsening heart failure. Experimental studies revealed that mice lacking the B2 receptor gene were more likely to develop hypertension, cardiac hypertrophy, and myocardial damage. Kinins exert several biologic actions. They are involved in nociception, inflammation, capillary permeability, reactive hyperemia, and stimulation of cellular glucose uptake. Bradykinin is a polypeptide that circulates in the plasma in very low concentrations in comparison with the amount of bradykinin found in various body tissues. Kininogens ([alpha] 2 globulins) are synthesized in the liver and circulate at high concentrations in the plasma. There are two kininogenases that convert kininogens into bradykinin: plasma kallikrein, also known as Fletcher factor, and glandular kallikrein, also known as tissue kallikrein. (PMID: 11975815) [HMDB] Bradykinin is a vasoactive kinin that is liberated from its substrate kininogen by the action of kallikrein, and is known to be involved in a wide range of biologic processes. It may play an important role in blood pressure regulation and the maintenance of normal blood flow. Moreover, in various pathologic states of the cardiovascular system, it appears to provide protective actions against ischemic injury, ventricular hypertrophy, congestive heart failure, and thrombosis. Bradykinin is a potent vasodilator that acts through endothelial B2 kinin receptors to stimulate the release of nitric oxide and endothelium-derived hyperpolarizing factor. Bradykinin deficiency states may play a role in some forms of hypertension, and a relative deficiency in bradykinin may be a contributing factor to worsening heart failure. Experimental studies revealed that mice lacking the B2 receptor gene were more likely to develop hypertension, cardiac hypertrophy, and myocardial damage. Kinins exert several biologic actions. They are involved in nociception, inflammation, capillary permeability, reactive hyperemia, and stimulation of cellular glucose uptake. Bradykinin is a polypeptide that circulates in the plasma in very low concentrations in comparison with the amount of bradykinin found in various body tissues. Kininogens ([alpha] 2 globulins) are synthesized in the liver and circulate at high concentrations in the plasma. There are two kininogenases that convert kininogens into bradykinin: plasma kallikrein, also known as Fletcher factor, and glandular kallikrein, also known as tissue kallikrein. (PMID: 11975815). D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents COVID info from WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Bradykinin is an effective endothelium-dependent vasodilator that can lower blood pressure. Bradykinin can induce contraction of bronchial and intestinal non-vascular smooth muscle, increase vascular permeability, and participate in the mechanism of pain[1][2][3][4][5].

Triphosphate

H5O10P3 (257.9096)

Triphosphate is a salt or ester containing three phosphate groups. It is the ionic form of triphosphoric acid, a condensed form of phosphoric acid. Triphosphate is an intermediate in the biosynthesis of folate, the metabolism of purine, the metabolism of porphyrin and chlorophyll, the metabolism of pyrimidine, and the metabolism of thiamine. It is a substrate for transforming protein p21/H-Ras-1, bis(5-adenosyl)-triphosphatase, ectonucleoside triphosphate diphosphohydrolase, DNA polymerase gamma subunit 1, DNA nucleotidylexotransferase, inosine triphosphate pyrophosphatase, cob(I)yrinic acid a,c-diamide adenosyltransferase (mitochondrial), thiamine-triphosphatase, DNA-directed RNA polymerase III 32 kDa polypeptide, and 6-pyruvoyl tetrahydrobiopterin synthase. Compounds such as ATP (adenosine triphosphate) are esters of triphosphoric acid. Polyphosphates are hydrolyzed into smaller units (orthophosphates) in the gut before absorption, which may induce metabolic acidosis. The acute toxicity of polyphosphonates is low as the lowest LD50 after oral administration is > 1,000 mg/kg body weight. Polyphosphates are moderately irritating to skin and mucous membrane because of their alkalinity. No mutagenic potential was observed when TTP was tested in a Salmonella/microsome assay (Ames test) and in a chromosomal aberration assay in vitro using a Chinese hamster fibroblast cell line (Ishidate et al. 1984). Tetrasodium pyrophosphate was not mutagenic in an in vitro assay using S. cerevisiae strains and S. typhimurium strains with and without the addition of mammalian metabolic activation preparations (IPCS 1982). Reproduction studies in three generations of rats on diets with 0.5\\% TTP were performed. TTP had no effects on fertility or litter size, or on growth or survival on offspring (Hodge 1964). Triphosphoric acid, also tripolyphosphoric acid, with formula H5P3O10, is a condensed form of phosphoric acid. In polyphosphoric acids, it is the next after pyrophosphoric acid, H4P2O7, also called diphosphoric acid. Compounds such as ATP (adenosine triphosphate) are esters of triphosphoric acid. [Wikipedia]

Iodide

I- (126.9045)

Iodide can function as an antioxidant as it is a reducing species that can detoxify reactive oxygen species such as hydrogen peroxide. Over three billion years ago, blue-green algae were the most primitive oxygenic photosynthetic organisms and are the ancestors of multicellular eukaryotic algae (1). Algae that contain the highest amount of iodine (1-3 \\% of dry weight) and peroxidase enzymes, were the first living cells to produce poisonous oxygen in the atmosphere. Therefore algal cells required a protective antioxidant action of their molecular components, in which iodides, through peroxidase enzymes, seem to have had this specific role. In fact, iodides are greatly present and available in the sea, where algal phytoplankton, the basis of marine food-chain, acts as a biological accumulator of iodides, selenium, (and n-3 fatty acids) :; Antioxidant biochemical mechanism of iodides, probably one of the most ancient mechanisms of defense from poisonous reactive oxygen species:; An iodide ion is an iodine atom with a -1 charge. Compounds with iodine in formal oxidation state -1 are called iodides. This can include ionic compounds such as caesium iodide or covalent compounds such as phosphorus triiodide. This is the same naming scheme as is seen with chlorides and bromides. The chemical test for an iodide compound is to acidify the aqueous compound by adding some drops of acid, to dispel any carbonate ions present, then adding lead(II) nitrate, yielding a bright yellow precipitate of lead iodide. Most ionic iodides are soluble, with the exception of yellow silver iodide and yellow lead iodide. Aqueous solutions of iodide dissolve iodine better than pure water due to the formation of complex ions: [HMDB]. Iodide is found in many foods, some of which are breakfast cereal, star anise, annual wild rice, and peppermint. Iodide can function as an antioxidant as it is a reducing species that can detoxify reactive oxygen species such as hydrogen peroxide. Over three billion years ago, blue-green algae were the most primitive oxygenic photosynthetic organisms and are the ancestors of multicellular eukaryotic algae (1). Algae that contain the highest amount of iodine (1-3 \\% of dry weight) and peroxidase enzymes, were the first living cells to produce poisonous oxygen in the atmosphere. Therefore algal cells required a protective antioxidant action of their molecular components, in which iodides, through peroxidase enzymes, seem to have had this specific role. In fact, iodides are greatly present and available in the sea, where algal phytoplankton, the basis of marine food-chain, acts as a biological accumulator of iodides, selenium, (and n-3 fatty acids) :; Antioxidant biochemical mechanism of iodides, probably one of the most ancient mechanisms of defense from poisonous reactive oxygen species:; An iodide ion is an iodine atom with a -1 charge. Compounds with iodine in formal oxidation state -1 are called iodides. This can include ionic compounds such as caesium iodide or covalent compounds such as phosphorus triiodide. This is the same naming scheme as is seen with chlorides and bromides. The chemical test for an iodide compound is to acidify the aqueous compound by adding some drops of acid, to dispel any carbonate ions present, then adding lead(II) nitrate, yielding a bright yellow precipitate of lead iodide. Most ionic iodides are soluble, with the exception of yellow silver iodide and yellow lead iodide. Aqueous solutions of iodide dissolve iodine better than pure water due to the formation of complex ions:. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Fluoride

F- (18.9984)

Fluorine (Latin: fluere, meaning "to flow"), is the chemical element with the symbol F and atomic number 9. It is a nonmetallic, diatomic gas that is a trace element and member of the halogen family. Pure fluorine (F2) is a corrosive, poisonous, pale yellowish brown gas that is a powerful oxidizing agent. It is the most reactive and electronegative of all the elements (4.0), and readily forms compounds with most other elements. Fluorine even combines with the noble gases, krypton, xenon, and radon. Even in dark, cool conditions, fluorine reacts explosively with hydrogen. It is so reactive that glass, metals, and even water, as well as other substances, burn with a bright flame in a jet of fluorine gas. It is far too reactive to be found in elemental form and has such an affinity for most elements, including silicon, that it can neither be prepared nor be kept in ordinary glass vessels. Instead, it must be kept in specialized quartz tubes lined with a very thin layer of fluorocarbons. In moist air it reacts with water to form also-dangerous hydrofluoric acid. Elemental fluorine is a powerful oxidizer which can cause organic material, combustibles, or other flammable materials to ignite. Both elemental fluorine and fluoride ions are highly toxic and must be handled with great care and any contact with skin and eyes should be strictly avoided. Physiologically, fluorine. exists as an ion in the body. When it is a free element, fluorine has a characteristic pungent odor that is detectable in concentrations as low as 20 nL/L. Fluorine is used in dentistry as flouride (Fluorides) to prevent dental caries. Sodium and stannous salts of fluorine are commonly used in dentifrices. Contact of exposed skin with HF (hydrofluoric acid) solutions posses one of the most extreme and insidious industrial threats-- one which is exacerbated by the fact that HF damages nerves in such a way as to make such burns initially painless. The HF molecule is capable of rapidly migrating through lipid layers of cells which would ordinarily stop an ionized acid, and the burns are typically deep. HF may react with calcium, permanently damaging the bone. More seriously, reaction with the bodys calcium can cause cardiac arrhythmias, followed by cardiac arrest brought on by sudden chemical changes within the body. These cannot always be prevented with local or intravenous injection of calcium salts. HF spills over just 2.5\\% of the bodys surface area, despite copious immediate washing, have been fatal If the patient survives, HF burns typically produce open wounds of an especially slow-healing nature. Fluorine in the form of fluorspar (also called fluorite) (calcium fluoride) was described in 1530 by Georgius Agricola for its use as a flux , which is a substance that is used to promote the fusion of metals or minerals. In 1670 Schwanhard found that glass was etched when it was exposed to fluorspar that was treated with acid. Karl Scheele and many later researchers, including Humphry Davy, Gay-Lussac, Antoine Lavoisier, and Louis Thenard all would experiment with hydrofluoric acid, easily obtained by treating calcium fluoride (fluorspar) with concentrated sulfuric acid. Fluoride is the anion F-, the reduced form of fluorine F. Compounds containing fluoride anions and those containing covalent bonds to fluorine are called fluorides. Fluoride is found in many foods, some of which are rum, black-eyed pea, pear, and corn chip. D020011 - Protective Agents > D002327 - Cariostatic Agents > D005459 - Fluorides D001697 - Biomedical and Dental Materials

Scytalone

C10H10O4 (194.0579)

myo-Inositol 1-phosphate

C6H13O9P (260.0297)

myo-Inositol 1-phosphate, also known as I1P or ins(1)p, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. myo-Inositol 1-phosphate is a metabolite of inositol phosphate metabolism and the phosphatidylinositol signalling system. Inositol phosphatases (EC:3.1.3.25) play a crucial role in the phosphatidylinositol signalling pathway. Expression is substantially higher in the subcortical regions of the brain, most prominently in the caudate. The phosphatidylinositol pathway is thought to be modified by lithium, a commonly prescribed medication in treating bipolar disorder (OMIM: 605922). Myo-inositol 1-phosphate is a metabolite of the Inositol phosphate metabolism and the Phosphatidylinositol signaling system. Inositol phosphatases [EC:3.1.3.25] play a crucial role in the phosphatidylinositol signaling pathway; in brain, the expression is substantially higher in the subcortical regions, most prominently in the caudate. The phosphatidylinositol pathway is thought to be modified by lithium, a commonly prescribed medication in treating bipolar disorder. (OMIM 605922) [HMDB]

myo-Inositol 1,3,4,5,6-pentakisphosphate

C6H17O21P5 (579.895)

myo-Inositol 1,3,4,5,6-pentakisphosphate, also known as Ins(1,3,4,5,6)P5 or inositol pentaphosphate, is an inositol polyphosphate of emerging significance in cellular signalling. Both Ins(1,3,4,5,6)P5 and its C-2 epimer scyllo-inositol pentakisphosphate (scyllo-InsP(5)) were synthesized from the same myo-inositol-based precursor (PMID: 16755629). InsP6, Ins(1,3,4,5,6)P5, and their close metabolic relatives are amongst the more abundant intracellular inositol polyphosphates. They are involved in chromatin organization, DNA maintenance, gene transcription, nuclear mRNA transport, membrane trafficking, and control of cell proliferation (PMID: 14992690). myo-Inositol 1,3,4,5,6-pentakisphosphate (Ins(1,3,4,5,6)P(5)), an inositol polyphosphate of emerging significance in cellular signalling, and its C-2 epimer scyllo-inositol pentakisphosphate (scyllo-InsP(5)) were synthesised from the same myo-inositol-based precursor. (PMID: 16755629)

Aacocf3

C21H31F3O (356.2327)

D004791 - Enzyme Inhibitors

Kallidin

C56H85N17O12 (1187.6563)

D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

Arachidonyl-CoA

C41H66N7O17P3S (1053.3449)

Arachidonyl-CoA is an intermediate in Biosynthesis of unsaturated fatty acids. Arachidonyl-CoA is produced from 8,11,14-Eicosatrienoyl-CoA via the enzyme fatty acid desaturase 1 (EC 1.14.19.-). It is then converted to Arachidonic acid via the enzymepalmitoyl-CoA hydrolase (EC 3.1.2.2).

3,5-Cyclic dGMP

C10H12N5O6P (329.0525)

Thiamine triphosphate

C12H20N4O10P3S+ (505.0113)

Thiamine triphosphate is the triphosphate ester of thiamine. Thiamine triphosphate (ThTP) was previously considered to be a specific neuroactive form of thiamine. However, it was recently shown that ThTP exists in bacteria, fungi, plants and animals suggesting a much more general cellular role. In particular, it seems to play a role in response to amino acid starvation. In mammals, ThTP is hydrolyzed by a specific thiamine triphosphatase. In Leighs disease, this compound is present in decreased amounts in the brain due to a metabolic block in its formation. [HMDB] Thiamine triphosphate is the triphosphate ester of thiamine. Thiamine triphosphate (ThTP) was previously considered to be a specific neuroactive form of thiamine. However, it was recently shown that ThTP exists in bacteria, fungi, plants and animals suggesting a much more general cellular role. In particular, it seems to play a role in response to amino acid starvation. In mammals, ThTP is hydrolyzed by a specific thiamine triphosphatase. In Leighs disease, this compound is present in decreased amounts in the brain due to a metabolic block in its formation. D018977 - Micronutrients > D014815 - Vitamins

DG(10:0/10:0/0:0)

C23H44O5 (400.3189)

DG(10:0/10:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(10:0/10:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Nitroarginine

C6H13N5O4 (219.0967)

An L-arginine derivative that is L-arginine in which the terminal nitrogen of the guanidyl group is replaced by a nitro group. C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor D004791 - Enzyme Inhibitors

Phorbol-12

C28H40O8 (504.2723)

D009676 - Noxae > D002273 - Carcinogens > D010703 - Phorbol Esters

Adenosine 2,5-bisphosphate

C10H15N5O10P2 (427.0294)

Diadenosine pentaphosphate

C20H29N10O22P5 (916.0146)

Diadenosine pentaphosphate (AP5A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n = 3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP5A is a specific adenylate kinase inhibitor in the hippocampus, decreasing the rate of decomposition of ADP and the formation of ATP; a pathway that influences the availability of purines in the central nervous system. AP5A in nanomolar concentrations is found to significantly stimulate the proliferation of vascular smooth muscle cells. AP5A is a P2X agonist. The activation of nucleotide ion tropic receptors increases intracellular calcium concentration, resulting in calcium/calmodulin-dependent protein kinase II (CaMKII) activation. AP5A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. AP5A have been identified in human platelets and shown to be important modulator of cardiovascular function. AP5A is stored in synaptic vesicles and released upon nerve terminal depolarization. At the extracellular level, AP5A can stimulate presynaptic dinucleotide receptors. Responses to AP5A have been described in isolated synaptic terminals (synaptosomes) from several brain areas in different animal species, including man. Dinucleotide receptors are ligand-operated ion channels that allow the influx of cations into the terminals. These cations reach a threshold for N- and P/Q-type voltage-dependent calcium channels, which become activated. The activation of the dinucleotide receptor together with the activation of these calcium channels triggers the release of neurotransmitters. The ability of Ap5A to promote glutamate, GABA or acetylcholine release has been described. (PMID: 11212966, 12738682, 11810214, 9607303, 8922753, 10094777, 16401072, 16819989, 17721817, 17361116, 14502438) [HMDB] Diadenosine pentaphosphate (AP5A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n = 3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP5A is a specific adenylate kinase inhibitor in the hippocampus, decreasing the rate of decomposition of ADP and the formation of ATP; a pathway that influences the availability of purines in the central nervous system. AP5A in nanomolar concentrations is found to significantly stimulate the proliferation of vascular smooth muscle cells. AP5A is a P2X agonist. The activation of nucleotide ion tropic receptors increases intracellular calcium concentration, resulting in calcium/calmodulin-dependent protein kinase II (CaMKII) activation. AP5A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. AP5A have been identified in human platelets and shown to be important modulator of cardiovascular function. AP5A is stored in synaptic vesicles and released upon nerve terminal depolarization. At the extracellular level, AP5A can stimulate presynaptic dinucleotide receptors. Responses to AP5A have been described in isolated synaptic terminals (synaptosomes) from several brain areas in different animal species, including man. Dinucleotide receptors are ligand-operated ion channels that allow the influx of cations into the terminals. These cations reach a threshold for N- and P/Q-type voltage-dependent calcium channels, which become activated. The activation of the dinucleotide receptor together with the activation of these calcium channels triggers the release of neurotransmitters. The ability of Ap5A to promote glutamate, GABA or acetylcholine release has been described. (PMID: 11212966, 12738682, 11810214, 9607303, 8922753, 10094777, 16401072, 16819989, 17721817, 17361116, 14502438). D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

D-myo-Inositol 3,4-bisphosphate

C6H14O12P2 (339.9961)

D-myo-Inositol 3,4-bisphosphate belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. D-myo-Inositol 3,4-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, D-myo-inositol 3,4-bisphosphate participates in a number of enzymatic reactions. In particular, D-myo-inositol 3,4-bisphosphate can be biosynthesized from inositol 1,3,4-trisphosphate through the action of the enzyme inositol polyphosphate 1-phosphatase. D-myo-Inositol 3,4-bisphosphate is an intermediate in inositol phosphate metabolism. D-myo-Inositol 3,4-bisphosphate is converted from D-myo-inositol-3-phosphate via inositol polyphosphate-4-phosphatase (EC 3.1.3.66). 1D-myo-Inositol 3,4-bisphosphate is an intermediate in inositol phosphate metabolism. 1D-myo-Inositol 3,4-bisphosphate is converted from 1D-myo-inositol-3-phosphate via inositol polyphosphate-4-phosphatase [EC:3.1.3.66]. [HMDB]

D-myo-Inositol 3,4,5,6-tetrakisphosphate

C6H16O18P4 (499.9287)

Inositol phosphates are a family of water-soluble intracellular signalling molecules derived from membrane inositol phospholipids. They undergo a variety of complex interconversion pathways, and their levels are dynamically regulated within the cytosol in response to a variety of agonists. D-myo-Inositol 3,4,5,6-tetrakisphosphate, also known as Ins(3,4,5,6)P4, has a direct biphasic (activation/inhibition) effect on an epithelial Ca2+-activated chloride channel. The effect of Ins(3,4,5,6)P4 is not mimicked by other inositol tetrakisphosphate isomers, is dependent on the prevailing calcium concentration, and is influenced when channels are phosphorylated by calmodulin kinase II. The predominant effect of Ins(3,4,5,6)P4 on phosphorylated channels is inhibitory at levels of intracellular calcium observed in stimulated cells. Ins(3,4,5,6)P4 activity acts to inhibit calcium-dependent chloride secretion. The secretion of fluid and electrolytes across intestinal epithelial cells in response to Ca2+-dependent secretagogues is a tightly regulated process that is subject to both positive and negative influences. Agonists of Gq protein-coupled receptor (GqPCRs) appear to have the ability to evoke antisecretory mechanisms. One is mediated by the generation of Ins(3,4,5,6)P4 and serves to chronically downregulate epithelial responsiveness to subsequent challenges with Ca2+-dependent agonists (PMID: 12388102, 11408264). Inositol phosphates are a family of water-soluble intracellular signaling molecules derived from membrane inositol phospholipids. They undergo a variety of complex interconversion pathways, and their levels are dynamically regulated within the cytosol in response to a variety of agonists. D-Myo-inositol (3,4,5,6) tetrakisphosphate (Ins(3,4,5,6)P4) has a direct biphasic (activation/inhibition) effect on an epithelial Ca2+-activated chloride channel. The effect of Ins(3,4,5,6)P4 is not mimicked by other inositol tetrakisphosphate isomers, is dependent on the prevailing calcium concentration, and is influenced when channels are phosphorylated by calmodulin kinase II. The predominant effect of Ins(3,4,5,6)P4 on phosphorylated channels is inhibitory at levels of intracellular calcium observed in stimulated cells. Ins(3,4,5,6)P4 activity acts to inhibit calcium-dependent chloride secretion. The secretion of fluid and electrolytes across intestinal epithelial cells in response to Ca2+-dependent secretagogues is a tightly regulated process that is subject to both positive and negative influences. Agonists of Gq protein-coupled receptor (GqPCRs) appear to have the ability to evoke antisecretory mechanisms. One is mediated by the generation of Ins(3,4,5,6)P4 and serves to chronically downregulate epithelial responsiveness to subsequent challenge with Ca2+-dependent agonists. (PMID: 12388102, 11408264) [HMDB]

(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid

C20H32O4 (336.23)

(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid, also known as Hepoxilin a3 or 8-EH-2, is classified as a member of the Hepoxilins. Hepoxilins are eicosanoids containing an oxirane group attached to the fatty acyl chain. (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid is considered to be practically insoluble (in water) and acidic

Debromoaplysiatoxin

C32H48O10 (592.3247)

A member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. D009676 - Noxae > D011042 - Poisons > D008235 - Lyngbya Toxins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins D009676 - Noxae > D002273 - Carcinogens

Bryostatins

C47H68O17 (904.4456)

Bryostatin 1 is a macrocyclic lactone isolated from the bryozoan Bugula neritina with antineoplastic activity. Bryostatin 1 binds to and inhibits the cell-signaling enzyme protein kinase C, resulting in the inhibition of tumor cell proliferation, the promotion of tumor cell differentiation, and the induction of tumor cell apoptosis. This agent may act synergistically with other chemotherapeutic agents. (NCI04) Bryostatin 1. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=83314-01-6 (retrieved 2024-12-16) (CAS RN: 83314-01-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

22b-Hydroxycholesterol

C27H46O2 (402.3498)

22beta-Hydroxycholesterol is a substrate for DCC-interacting protein 13 beta. [HMDB] 22beta-Hydroxycholesterol is a substrate for DCC-interacting protein 13 beta.

Leukotriene E4

C23H37NO5S (439.2392)

Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4 activates contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent and are able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis through receptor-mediated G-protein linked signaling pathways. Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078)

Veratridine

C36H51NO11 (673.3462)

Veratridine is a steroid. It has a role as a sodium channel modulator. It is functionally related to a cevane. A benzoate-cevane found in VERATRUM and Schoenocaulon. It activates SODIUM CHANNELS to stay open longer than normal. D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents > D014704 - Veratrum Alkaloids Veratridine (3-Veratroylveracevine) is a plant neurotoxin, a voltage-gated sodium channels (VGSCs) agonist. Veratridine inhibits the peak current of Nav1.7, with an IC50 of 18.39?μM. Veratridine regulates sodium ion channels mainly by activating sodium ion channels, preventing channel inactivation and increasing sodium ion flow[1][2].

2,2,2-Trichloroethanol

C2H3Cl3O (147.9249)

2,2,2-trichloroethanol belongs to the family of Primary Alcohols. These are compounds comprising the primary alcohol functional group, with the general strucuture RCOH (R=alkyl, aryl). C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic 2,2,2-Trichloroethanol, the active form of Chloral hydrate, is an agonist for the nonclassical K2P channels TREK-1 (KCNK2) and TRAAK (KCNK4)[1]. 2,2,2-Trichloroethanol, the active form of Chloral hydrate, is an agonist for the nonclassical K2P channels TREK-1 (KCNK2) and TRAAK (KCNK4)[1].

Tetraethylammonium

C8H20N+ (130.1596)

D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators

Methoxyflurane

C3H4Cl2F2O (163.9607)

An inhalation anesthetic. Currently, methoxyflurane is rarely used for surgical, obstetric, or dental anesthesia. If so employed, it should be administered with nitrous oxide to achieve a relatively light level of anesthesia, and a neuromuscular blocking agent given concurrently to obtain the desired degree of muscular relaxation. (From AMA Drug Evaluations Annual, 1994, p180) D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent N - Nervous system > N02 - Analgesics

Sertindole

C24H26ClFN4O (440.1779)

Sertindole, a neuroleptic, is one of the newer antipsychotic medications available. Serdolect is developed by the Danish pharmaceutical company H. Lundbeck. Like the other atypical antipsychotics, it has activity at dopamine and serotonin receptors in the brain. It is used in the treatment of schizophrenia. It is classified chemically as a phenylindole derivative. It was first marketed in 1996 in several European countries before being withdrawn two years later because of numerous cardiac adverse effects. It has once again been approved and should soon be available on the French and Australian market. D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AE - Indole derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist Sertindole (Lu 23-174) is an orally active 5-HT2A, 5-HT2C, dopamine D2, and αl-adrenergic receptors antagonist. Sertindole shows antipsychotic activity and anti-proliferative activity to multiple cancer cells[1][2][3].

Nisoldipine

C20H24N2O6 (388.1634)

Nisoldipine is a 1,4-dihydropyridine calcium channel blocker. It acts primarily on vascular smooth muscle cells by stabilizing voltage-gated L-type calcium channels in their inactive conformation. By inhibiting the influx of calcium in smooth muscle cells, nisoldipine prevents calcium-dependent smooth muscle contraction and subsequent vasoconstriction. Nisoldipine may be used in alone or in combination with other agents in the management of hypertension. C - Cardiovascular system > C08 - Calcium channel blockers > C08C - Selective calcium channel blockers with mainly vascular effects > C08CA - Dihydropyridine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker

24,25-Dihydroxyvitamin D

C27H44O3 (416.329)

24,25-Dihydroxyvitamin D (24R,25(OH)2D3) circulates in blood at concentrations about 1000 times higher than 1alpha,25(OH)2D3. 24-Hydroxylase is present in the proximal convoluted tubule cells of the kidney and in virtual all target cells of 1alpha,25(OH)2D3. Interestingly, 1alpha,25(OH)2D3 is a very strong inducer of 24-hydroxylase activity and 24R,25(OH)2D3 formation. Also parathyroid hormone (PTH) regulates 24-hydroxylase activity but in a tissue specific manner, i.e. inhibitory in the kidney while a synergistic effect together with 1alpha,25(OH)2D3 is observed in osteoblasts. Generally, 24-hydroxylation has been considered the first step in the degradation pathway of 1alpha,25(OH)2D3 and 25-(OH)D3. However, through the past decades data have accumulated that 24R,25(OH)2D3 is not merely a degradation product but has effects on its own. Classic studies have demonstrated the significance of 24R,25(OH)2D3 for normal chicken egg hatchability and calcium and phosphorus homeostasis. More recently it became apparent that 24R,25(OH)2D3 also has distinct effects on cartilage in particular the resting zone cells. 24R,25(OH)2D3 stimulates osteocalcin synthesis in human osteoblasts. 24R,25(OH)2D3 plays a role in bone metabolism but that it acts in concert with 1alpha,25(OH)2D3 to obtain an optimal effect. (PMID: 11179746). D018977 - Micronutrients > D014815 - Vitamins > D004100 - Dihydroxycholecalciferols D018977 - Micronutrients > D014815 - Vitamins > D006887 - Hydroxycholecalciferols D000077264 - Calcium-Regulating Hormones and Agents D050071 - Bone Density Conservation Agents

Paraldehyde

C6H12O3 (132.0786)

Paraldehyde is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CC - Aldehydes and derivatives D002491 - Central Nervous System Agents > D000927 - Anticonvulsants

Sodium fluoride (NaF)

FNa (41.9882)

A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AA - Caries prophylactic agents A - Alimentary tract and metabolism > A12 - Mineral supplements > A12C - Other mineral supplements > A12CD - Fluoride D020011 - Protective Agents > D002327 - Cariostatic Agents > D005459 - Fluorides Indirect food contaminant arising from its use in adhesives for aluminium foil D001697 - Biomedical and Dental Materials

Ophiobolin A

C25H36O4 (400.2613)

Botrydial

C17H26O5 (310.178)

A cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea.

beta-Caryophyllene

C15H24 (204.1878)

beta-Caryophyllene, also known as caryophyllene or (−)-β-caryophyllene, is a natural bicyclic sesquiterpene that is a constituent of many essential oils including that of Syzygium aromaticum (cloves), Cannabis sativa, rosemary, and hops. It is usually found as a mixture with isocaryophyllene (the cis double bond isomer) and α-humulene (obsolete name: α-caryophyllene), a ring-opened isomer. beta-Caryophyllene is notable for having both a cyclobutane ring and a trans-double bond in a nine-membered ring, both rarities in nature (Wikipedia). beta-Caryophyllene is a sweet and dry tasting compound that can be found in a number of food items such as allspice, fig, pot marjoram, and roman camomile, which makes beta-caryophyllene a potential biomarker for the consumption of these food products. beta-Caryophyllene can be found in feces and saliva. (-)-Caryophyllene. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=87-44-5 (retrieved 2024-08-07) (CAS RN: 87-44-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). β-Caryophyllene is a CB2 receptor agonist. β-Caryophyllene is a CB2 receptor agonist.

Chrysosplenol

C18H16O8 (360.0845)

Chrysosplenol, also known as quercetagetin 3,7,3-trimethyl ether or 4,5,6-trihydroxy-3,3,7-trimethoxyflavone, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, chrysosplenol is considered to be a flavonoid lipid molecule. Chrysosplenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Chrysosplenol can be found in german camomile, which makes chrysosplenol a potential biomarker for the consumption of this food product.

chlorophorin

C24H28O4 (380.1987)

Deltamethrin

C22H19Br2NO3 (502.9732)

Deltamethrin is a pyrethroid ester insecticide. Deltamethrin plays key role in controlling malaria vectors, and is used in the manufacture of long-lasting insecticidal mosquito nets. It is used as one of a battery of pyrethroid insecticides in control of malarial vectors, particularly Anopheles gambiae, and whilst being the most employed pyrethroid insecticide, can be used in conjunction with, or as an alternative to, permethrin, cypermethrin and other organophosphate-based insecticides, such as malathion and fenthion. Resistance to deltamethrin (and its counterparts) is now extremely widespread and threatens the success of worldwide vector control programmes. Deltamethrin products are among the most popular and widely used insecticides in the world[citation needed] and have become very popular with pest control operators and individuals in the United States. This material is a member of one of the safest classes of pesticides: synthetic pyrethroids. This pesticide is highly toxic to aquatic life, particularly fish, and therefore must be used with extreme caution around water. It is neurotoxic to humans and has been found in human breast milk. Since deltamethrin is a neurotoxin, it attacks the nervous system. Skin contact can lead to tingling or reddening of the skin local to the application. If taken in through the eyes or mouth, a common symptom is facial paraesthesia, which can feel like many different abnormal sensations, including burning, partial numbness, pins and needles, skin crawling, etc. There are no reports indicating that chronic intoxication from pyrethroid insecticides causes motor neuron damage or motor neuron disease. However, in 2011, a case report was published demonstrating pathologically proven motor neuron death in a Japanese woman after acute massive ingestion of pesticides containing pyrethroids and organochlorine. There are many uses for deltamethrin, ranging from agricultural uses to home pest control. Deltamethrin has been instrumental in preventing the spread of diseases carried by tick-infested prairie dogs, rodents and other burrowing animals[citation needed]. It is helpful in eliminating and preventing a wide variety of household pests, especially spiders, fleas, ticks, carpenter ants, carpenter bees, cockroaches and bedbugs. Deltamethrin is also one of the primary ingredients in ant chalk. P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents > P03BA - Pyrethrines D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals Same as: D07785

BROMOBENZENE

C6H5Br (155.9575)

The simplest member of the class of bromobenzenes, that is benzene in which a single hydrogen has been substituted by a bromine. A liquid at room temperature (m.p. -30degreeC; b.p.760 156degreeC), it is used as a solvent, particularly for large-scale crystallisations, and for the introduction of phenyl groups in organic synthesis.

Gramicidin S

C60H92N12O10 (1140.7059)

C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents Origin: Microbe; SubCategory_DNP: Peptides, Cyclic peptides, Tyrothricins Gramicidin S (Gramicidin soviet) is a cationic cyclic peptide antibiotic. Gramicidin S is active against Gram-negative and Gram-positive bacteria by perturbing integrity of the bacterial membranes. Gramicidin S also inhibits cytochrome bd quinol oxidase[1].

Herbimycin

C30H42N2O9 (574.289)

A 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It is an ansamycin antibiotic that induces apoptosis and displays antitumour effects. C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C259 - Antineoplastic Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D012294 - Rifamycins D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors

8-Bromoadenosine

C10H12BrN5O4 (345.0073)

8-Bromoadenosine is an adenosine analog. Adenosine analogs mostly act as smooth muscle vasodilators and have also been shown to inhibit cancer progression. Its popular products are adenosine phosphate, Acadesine (HY-13417), Clofarabine (HY-A0005), Fludarabine phosphate (HY-B0028) and Vidarabine (HY-B0277)[1].

Calcimycin

C29H37N3O6 (523.2682)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D007476 - Ionophores > D061207 - Calcium Ionophores D049990 - Membrane Transport Modulators C254 - Anti-Infective Agent > C258 - Antibiotic Calcimycin (A-23187) is an antibiotic and a unique divalent cation ionophore (like calcium and magnesium). Calcimycin induces Ca2+-dependent cell death by increasing intracellular calcium concentration. Calcimycin inhibits the growth of Gram-positive bacteria and some fungi. Calcimycin also inhibits the activity of ATPase and uncouples oxidative phosphorylation (OXPHOS) of mammalian cells. Calcimycin induces apoptosis[1][2][3][4].

Fluo-3

C36H30Cl2N2O13 (768.1125)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes

fMLP;N-Formyl-MLF

C21H31N3O5S (437.1984)

N-Formyl-Met-Leu-Phe (fMLP; N-Formyl-MLF) is a chemotactic peptide and a specific ligand of N-formyl peptide receptor (FPR). N-Formyl-Met-Leu-Ph is reported to inhibit TNF-alpha secretion.

Tetrodotoxin

C11H17N3O8 (319.1016)

A quinazoline alkaloid that is a marine toxin isolated from fish such as puffer fish. It has been shown to exhibit potential neutotoxicity due to its ability to block voltage-gated sodium channels. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Tetrodotoxin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=4368-28-9 (retrieved 2024-09-06) (CAS RN: 4368-28-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Levonordefrin

C9H13NO3 (183.0895)

Levonordefrin is only found in individuals that have used or taken this drug. It acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry.It is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Here it can, therefore, cause vasoconstriction C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents Same as: D02388 Levonordefrin, a common alternative to levoepinephrine as a vasoconstrictor in dental local anesthetic preparations, is usually used in fivefold higher concentrations. Levonordefrin is generally considered equivalent to epinephrine[1].

Etorphine

C25H33NO4 (411.2409)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics Same as: D07937

Ammonium Chloride

NH4Cl (53.0032)

B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05X - I.v. solution additives > B05XA - Electrolyte solutions G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BA - Acidifiers C78275 - Agent Affecting Blood or Body Fluid > C29730 - Electrolyte Replacement Agent Same as: D01139

6-Cyano-7-nitroquinoxaline-2,3-dione

C9H4N4O4 (232.0233)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists CNQX (FG9065) is a potent and competitive AMPA/kainate receptor antagonist with IC50s of 0.3 μM and 1.5 μM, respectively. CNQX is a competitive non-NMDA receptor antagonist[1]. CNQX blocks the expression of fear-potentiated startle in rats[5].

5-Nitro-2-(3-phenylpropylamino)benzoic acid

C16H16N2O4 (300.111)

D006133 - Growth Substances > D043924 - Angiogenesis Modulating Agents D000970 - Antineoplastic Agents > D020533 - Angiogenesis Inhibitors D006133 - Growth Substances > D006131 - Growth Inhibitors

Adenophostin A

C16H26N5O18P3 (669.0486)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

Neurogard

C16H15N (221.1204)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D020011 - Protective Agents

ppads

C14H14N3O12PS2 (510.9757)

D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors

Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C16H15F3N2O4 (356.0984)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

C22H21NO3 (347.1521)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

Paxilline

C27H33NO4 (435.2409)

Paxilline is an indole diterpene alkaloid with formula C27H33NO4 isolated from Penicillium paxilli. It is a potent inhibitor of large conductance Ca2(+)- and voltage-activated K(+) (BK)-type channels. It has a role as a mycotoxin, a Penicillium metabolite, an anticonvulsant, an Aspergillus metabolite, a potassium channel blocker, a genotoxin, a geroprotector and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is an organic heterohexacyclic compound, a tertiary alcohol, a terpenoid indole alkaloid, an enone and a diterpene alkaloid. Paxilline is a natural product found in Penicillium thiersii, Aspergillus foveolatus, and other organisms with data available. Tremorgenic agent from Penicillium paxilli, Acremonium lorii, Emericella foveolata, Emericella desertorum and Emericella striata Paxilline is a potassium channel blocker. Paxilline is a toxic, tremorgenic indole alkaloid produced by Penicillium paxilli An indole diterpene alkaloid with formula C27H33NO4 isolated from Penicillium paxilli. It is a potent inhibitor of large conductance Ca2(+)- and voltage-activated K(+) (BK)-type channels. Tremorgenic agent from Penicillium paxilli, Acremonium lorii, Emericella foveolata, Emericella desertorum and Emericella striata D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators Paxilline is an indole alkaloid mycotoxin from Penicillium paxilli, acts as a potent BK channels inhibitor by an almost exclusively closed-channel block mechanism. Paxilline also inhibits the sarco/endoplasmic reticulum Ca2+ ATPase (SERCA) with IC50s between 5 μM and 50 μM for differing isoforms. Paxilline possesses significant anticonvulsant activity[1][2][3].

TRAM-34

C22H17ClN2 (344.108)

Chloroform

CHCl3 (117.9144)

Chloroform is found in spearmint. Indirect food additive arising from adhesives and polymers Chloroform is a common solvent in the laboratory because it is relatively unreactive, miscible with most organic liquids, and conveniently volatile. Chloroform is used as a solvent in the pharmaceutical industry and for producing dyes and pesticides. Chloroform is an effective solvent for alkaloids in their base form and thus plant material is commonly extracted with chloroform for pharmaceutical processing. For example, it is commercially used to extract morphine from poppies and scopolamine from Datura plants. Chloroform containing deuterium (heavy hydrogen), CDCl3, is a common solvent used in NMR spectroscopy. It can be used to bond pieces of acrylic glass (also known under the trade names Perspex and Plexiglas). Chloroform is a solvent of phenol:chloroform:isoamyl alcohol 25:24:1 is used to dissolve non-nucleic acid biomolecules in DNA and RNA extractions. Chloroform is the organic compound with formula CHCl3. It does not undergo combustion in air, although it will burn when mixed with more flammable substances. It is a member of a group of compounds known as trihalomethanes. Chloroform has myriad uses as a reagent and a solvent. It is also considered an environmental hazard. Several million tons are produced annually. The output of this process is a mixture of the four chloromethanes: chloromethane, dichloromethane, chloroform (trichloromethane), and carbon tetrachloride, which are then separated by distillation. The total global flux of chloroform through the environment is approximately 660000 tonnes per year, and about 90\\% of emissions are natural in origin. Many kinds of seaweed produce chloroform, and fungi are believed to produce chloroform in soil. Abiotic process is also believed to contribute to natural chloroform productions in soils although the mechanism is still unclear. Chloroform volatilizes readily from soil and surface water and undergoes degradation in air to produce phosgene, dichloromethane, formyl chloride, carbon monoxide, carbon dioxide, and hydrogen chloride. Its half-life in air ranges from 55 to 620 days. Biodegradation in water and soil is slow. Chloroform does not significantly bioaccumulate in aquatic organisms. N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AB - Halogenated hydrocarbons Indirect food additive arising from adhesives and polymers D012997 - Solvents ATC code: N01AB02

1-EBIO

C9H10N2O (162.0793)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0)

C23H38O4 (378.277)

MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0) is a monoacylglyceride. A monoglyceride, more correctly known as a monoacylglycerol, is a glyceride consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. Monoacylglycerol can be broadly divided into two groups; 1-monoacylglycerols (or 3-monoacylglycerols) and 2-monoacylglycerols, depending on the position of the ester bond on the glycerol moiety. Normally the 1-/3-isomers are not distinguished from each other and are termed alpha-monoacylglycerols, while the 2-isomers are beta-monoacylglycerols. Monoacylglycerols are formed biochemically via release of a fatty acid from diacylglycerol by diacylglycerol lipase or hormone sensitive lipase. Monoacylglycerols are broken down by monoacylglycerol lipase. They tend to be minor components only of most plant and animal tissues, and indeed would not be expected to accumulate because their strong detergent properties would have a disruptive effect on membranes. 2-Monoacylglycerols are a major end product of the intestinal digestion of dietary fats in animals via the enzyme pancreatic lipase. They are taken up directly by the intestinal cells and converted to triacylglycerols via the monoacylglycerol pathway before being transported in lymph to the liver. Mono- and Diglycerides are commonly added to commercial food products in small quantities. They act as emulsifiers, helping to mix ingredients such as oil and water that would not otherwise blend well.

Glycerol tributanoate

C15H26O6 (302.1729)

Flavouring agent. Glycerol tributanoate is found in many foods, some of which are durian, canola, conch, and italian sweet red pepper. C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer Glycerol tributanoate is a flavouring agent

2,2',4,4'-Tetrachlorobiphenyl

C12H6Cl4 (289.9224)

2,2',4,4'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene. D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

2-Chlorobiphenyl

C12H9Cl (188.0393)

Benzo[e]pyrene

C20H12 (252.0939)

(Chloromethyl)oxirane

C3H5ClO (92.0029)

(Chloromethyl)oxirane is used for cross-linking dextrose units in food starc It is used for cross-linking dextrose units in food starch.

Zindoxifene

C21H21NO4 (351.1471)

C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist C1892 - Chemopreventive Agent

Lithium

Li+ (7.016)

Lithium (Li) is an alkali metal. First described as a mood stabilizer in 1949, it remains an efficacious treatment for bipolar disorders. Recent emerging evidence of its neuroprotective and neurogenic effects alludes to lithiums potential therapeutic use in stroke and neurodegenerative diseases. One intriguing clinical application is in the treatment of Alzheimers disease. Ongoing clinical trials are evaluating lithiums abilities to lower tau and beta-amyloid levels in cerebrospinal fluid in Alzheimers patients. Lithium reduces brain inositol levels by inhibiting the enzyme inositol monophosphatase. This suggests that inositol monophosphatase inhibition is a key mechanism of Lis therapeutic action and that design of new inositol monophosphatase inhibitors may be a practical strategy to create new compounds with Li-like therapeutic effects. Lithium reduces the severity of some behavioral complications of Alzheimers disease (AD). And there are growing indications that Li may be of benefit to the underlying pathology of AD, as well as an array of other common CNS disorders, including stroke, Parkinsons disease, and Huntingtons disease. Physiologically, it exists as an ion in the body. Despite these demonstrated and prospective therapeutic benefits, Lis mechanism of action remains elusive, and opinions differ regarding the most relevant molecular targets. Lithium inhibits several enzymes; significant among these are inositol monophosphatase (IMPase), glycogen synthase kinase-3 (GSK-3), and the proteasome. Lithium has a narrow therapeutic range, and several well characterised adverse effects limit the potential usefulness of higher doses. Acute ingestion in Li-naive patients is generally associated with only short-lived exposure to high concentrations, due to extensive distribution of Li throughout the total body water compartment. Conversely, chronic toxicity and acute-on-therapeutic ingestion are associated with prolonged exposure to higher tissue concentrations and, therefore, greater toxicity. Lithium toxicity may be life threatening, or result in persistent cognitive and neurological impairment. Therefore, enhanced Li clearance has been explored as a means of minimizing exposure to high tissue concentrations. Although haemodialysis is highly effective in removing circulating Li, serum concentrations often rebound so repeated or prolonged treatment may be required. Continuous arteriovenous haemodiafiltration and continuous venovenous haemodiafiltration increase Li clearance, albeit to a lesser extent than haemodialysis, and are more widely accessible. Lithium reduces brain inositol levels by inhibiting IMPase, suggesting that IMPases inhibition is a key mechanism of Lis therapeutic action and that design of new IMPase inhibitors may be a practical strategy to create new compounds with Li-like therapeutic effects. (PMID: 17688381, 17316163, 8110911, 17288494). Lithium is found in many foods, some of which are endive, yellow zucchini, romaine lettuce, and common bean. Lithium (Li) is an alkali metal. First described as a mood stabilizer in 1949, it remains an efficacious treatment for bipolar disorders. Recent emerging evidence of its neuroprotective and neurogenic effects alludes to lithiums potential therapeutic use in stroke and neurodegenerative diseases. One intriguing clinical application is in the treatment of Alzheimers disease. Ongoing clinical trials are evaluating lithiums abilities to lower tau and beta-amyloid levels in cerebrospinal fluid in Alzheimers patients. Lithium reduces brain inositol levels by inhibiting the enzyme inositol monophosphatase. This suggests that inositol monophosphatase inhibition is a key mechanism of Lis therapeutic action and that design of new inositol monophosphatase inhibitors may be a practical strategy to create new compounds with Li-like therapeutic effects. Lithium reduces the severity of some behavioral complications of Alzheimers disease (AD). And there are growing indications that Li may be of benefit to the underlying pathology of AD, as well as an array of other common CNS disorders, including stroke, Parkinsons disease, and Huntingtons disease. Physiologically, it exists as an ion in the body. Despite these demonstrated and prospective therapeutic benefits, Lis mechanism of action remains elusive, and opinions differ regarding the most relevant molecular targets. Lithium inhibits several enzymes; significant among these are inositol monophosphatase (IMPase), glycogen synthase kinase-3 (GSK-3), and the proteasome. Lithium has a narrow therapeutic range, and several well characterised adverse effects limit the potential usefulness of higher doses. Acute ingestion in Li-naive patients is generally associated with only short-lived exposure to high concentrations, due to extensive distribution of Li throughout the total body water compartment. Conversely, chronic toxicity and acute-on-therapeutic ingestion are associated with prolonged exposure to higher tissue concentrations and, therefore, greater toxicity. Lithium toxicity may be life threatening, or result in persistent cognitive and neurological impairment. Therefore, enhanced Li clearance has been explored as a means of minimizing exposure to high tissue concentrations. Although haemodialysis is highly effective in removing circulating Li, serum concentrations often rebound so repeated or prolonged treatment may be required. Continuous arteriovenous haemodiafiltration and continuous venovenous haemodiafiltration increase Li clearance, albeit to a lesser extent than haemodialysis, and are more widely accessible. Lithium reduces brain inositol levels by inhibiting IMPase, suggesting that IMPases inhibition is a key mechanism of Lis therapeutic action and that design of new IMPase inhibitors may be a practical strategy to create new compounds with Li-like therapeutic effects. (PMID: 17688381, 17316163, 8110911, 17288494). N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AN - Lithium Same as: D08133

Zwittermicin A

C13H28N6O8 (396.1969)

The (+)-enantiomer of zwittermicin A. It is a water-soluble natural antibiotic from the fermentation of the soil-borne bacterium Bacillus cereus and shows significant activity against phytopathogenic fungi.

6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate

C12H22NO12P (403.088)

A myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position.

DG(14:0/14:0/0:0)

C31H60O5 (512.4441)

DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. DG(14:0/14:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(14:0/14:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Latrunculin A

C22H31NO5S (421.1923)

A bicyclic macrolide natural product consisting of a 16-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica and from the Fiji Islands sponge Cacospongia mycofijiensis. Latrunculin A inhibits actin polymerisation, microfilament organsation and microfilament-mediated processes.

2-(2-Aminoethyl)thiazole

C5H8N2S (128.0408)

D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists

Thioperamide

C15H24N4S (292.1722)

D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D002491 - Central Nervous System Agents > D000927 - Anticonvulsants Thioperamide (MR-12842) is a potent, orally available, brain penetrant and selective H3 receptor antagonist with a Ki of 4.3 nM for inhibition of [3H]histamine release. Thioperamide inhibits [3H]histamine synthesis with a Ki of 31 nM[1].

DL-Glutamate

C5H9NO4 (147.0532)

DL-Glutamate, also known as E or DL-glutamic acid, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). DL-Glutamate exists in all living organisms, ranging from bacteria to humans. DL-Glutamate is found, on average, in the highest concentration within a few different foods, such as red bell peppers, milk (cow), and wheats and in a lower concentration in eggplants, romaine lettuces, and nanking cherries. DL-Glutamate has also been detected, but not quantified, in a few different foods, such as apples, broccoli, and lettuces. Glutamic acid (abbreviated as Glu or E) is one of the 20 proteinogenic amino acids. It is a non-essential amino acid. Glutamic acid is found in many foods, some of which are garden onion, orange bell pepper, oat, and cucumber. D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids DL-Glutamic acid is the conjugate acid of Glutamic acid, which acts as a fundamental metabolite. Comparing with the second phase of polymorphs α and β L-Glutamic acid, DL-Glutamic acid presents better stability[1]. DL-Glutamic acid is the conjugate acid of Glutamic acid, which acts as a fundamental metabolite. Comparing with the second phase of polymorphs α and β L-Glutamic acid, DL-Glutamic acid presents better stability[1].

(+)-Nicotine

C10H14N2 (162.1157)

Chemical Structure of (+)-Nicotine: (+)-Nicotine, also known as d-nicotine, has a complex chemical structure that consists of a pyridine ring with a methyl group at position 3 and a pyrrolidine ring at position 2. The molecular formula of nicotine is C10H14N2. The presence of a nitrogen-containing pyridine ring and a pyrrolidine ring makes nicotine a type of alkaloid. The (+) sign indicates that this is the dextrorotatory isomer, meaning it rotates plane-polarized light to the right. The chemical structure can be described as follows: A six-membered pyridine ring, which is a nitrogen-containing aromatic heterocycle. A methyl group (-CH3) attached to the pyridine ring at the 3-position. A five-membered pyrrolidine ring, which is a saturated nitrogen-containing heterocycle, fused to the pyridine ring at the 2-position. The pyrrolidine ring contains a secondary amine group (-NH-), which is part of the ring structure. Biological Functions of (+)-Nicotine: Neurotransmitter Mimic: (+)-Nicotine acts as an agonist at nicotinic acetylcholine receptors (nAChRs), which are ligand-gated ion channels found in both the central and peripheral nervous systems. By binding to these receptors, nicotine mimics the action of the neurotransmitter acetylcholine, leading to the release of various neurotransmitters and hormones. Central Nervous System Stimulation: When (+)-nicotine binds to nAChRs in the brain, it can increase the release of dopamine, a neurotransmitter associated with reward and pleasure. This effect contributes to the addictive properties of nicotine. Cardiovascular Effects: (+)-Nicotine can have various effects on the cardiovascular system, including increasing heart rate and blood pressure due to the stimulation of nAChRs on adrenergic neurons, which leads to the release of catecholamines (e.g., adrenaline). Metabolic Effects: Nicotine can increase metabolic rate and decrease appetite, which can lead to weight loss in some individuals. Insecticide: (+)-Nicotine has insecticidal properties and has been used historically as a pesticide. It acts by binding to nAChRs in insects, causing paralysis and death. Therapeutic Uses: (+)-Nicotine is used in nicotine replacement therapies (NRT), such as patches, gum, lozenges, and inhalers, to help smokers reduce withdrawal symptoms and quit smoking. It is also being investigated for its potential therapeutic effects in neurological disorders like Alzheimer’s disease and Parkinson’s disease. Toxicity: At high doses, (+)-nicotine can be toxic, leading to nausea, vomiting, dizziness, and in severe cases, respiratory failure and death due to its paralytic effects on the respiratory center. (+)-Nicotine, also known as nikotin or L-nicotine, belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring (+)-Nicotine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on (+)-Nicotine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-nicotine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-Nicotine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Glycerophosphoric acid

C3H9O6P (172.0137)

Glycerol 3-phosphate is a chemical intermediate in the glycolysis metabolic pathway. It is commonly confused with the similarly named glycerate 3-phosphate or glyceraldehyde 3-phosphate. Glycerol 3-phosphate is produced from glycerol, the triose sugar backbone of triglycerides and glycerophospholipids, by the enzyme glycerol kinase. Glycerol 3-phospate may then be converted by dehydrogenation to dihydroxyacetone phosphate (DHAP) by the enzyme glycerol-3-phosphate dehydrogenase. DHAP can then be rearranged into glyceraldehyde 3-phosphate (GA3P) by triose phosphate isomerase (TIM), and feed into glycolysis. The glycerol 3-phosphate shuttle is used to rapidly regenerate NAD+ in brain and skeletal muscle cells of mammals (wikipedia). [HMDB]

inositol 1,3,4,5,6-pentakisphosphate

C6H17O21P5 (579.895)

p-Menthan-3-ol

C10H20O (156.1514)

P-menthan-3-ol is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has a role as a volatile oil component. It is a p-menthane monoterpenoid and a secondary alcohol. Menthol is a natural product found in Chaerophyllum macrospermum, Mesosphaerum sidifolium, and other organisms with data available. Menthol is an organic compound made synthetically or obtained from peppermint or mint oils with flavoring and local anesthetic properties. When added to pharmaceuticals and foods, menthol functions as a fortifier for peppermint flavors. It also has a counterirritant effect on skin and mucous membranes, thereby producing a local analgesic or anesthetic effect. Menthol is a metabolite found in or produced by Saccharomyces cerevisiae. A monoterpene cyclohexanol produced from mint oils. p-Menthan-3-ol is found in herbs and spices. p-Menthan-3-ol is found in many essential oils.Menthol is an organic compound made synthetically or obtained from peppermint or other mint oils. Natural menthol exists as one pure stereoisomer, nearly always the (1R,2S,5R) form ((-)-menthol). There are 8 possible stereoisomers. (Wikipedia Any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent D003879 - Dermatologic Agents > D000982 - Antipruritics Found in many essential oils DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1].

Methyl_cinnamate

C10H10O2 (162.0681)

Methyl cinnamate is a methyl ester resulting from the formal condensation of methyl cinnamic acid with methanol. It is found naturally in the essential oils of Alpinia and Basil leaf oil, and widely used in the flavor and perfume industries. It has a role as a flavouring agent, a fragrance, an insect attractant, a volatile oil component and an anti-inflammatory agent. It is a methyl ester and an alkyl cinnamate. Methyl cinnamate is a natural product found in Melaleuca viridiflora, Alpinia formosana, and other organisms with data available. Methyl cinnamate is a metabolite found in or produced by Saccharomyces cerevisiae. The E (trans) isomer of methyl cinnamate. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1].

3alpha,7alpha,12beta-Trihydroxy-5beta-cholanoic acid

C24H40O5 (408.2876)

3alpha,7alpha,12beta-Trihydroxy-5beta-cholanoic acid, also known as lagocholic acid, is a bile acid. Bile acids with beta-hydroxyl and carbonyl groups at the C-3,7, and/or 12 positions are bile acids usually found in the urine of healthy humans (PMID: 8743575). Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487, 16037564, 12576301, 11907135). A - Alimentary tract and metabolism > A05 - Bile and liver therapy > A05A - Bile therapy > A05AA - Bile acids and derivatives C78276 - Agent Affecting Digestive System or Metabolism > C66913 - Cholagogues or Choleretic Agents D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids Same as: D10699 Cholic acid is a major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. Cholic acid is orally active[1][2]. Cholic acid is a major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. Cholic acid is orally active[1][2].

3b,12a-Dihydroxy-5a-cholanoic acid

C24H40O4 (392.2926)

3b,12a-Dihydroxy-5a-cholanoic acid is a bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. A bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. C78276 - Agent Affecting Digestive System or Metabolism > C66913 - Cholagogues or Choleretic Agents D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids D - Dermatologicals Deoxycholic acid (cholanoic acid), a bile acid, is a by-product of intestinal metabolism, that activates the G protein-coupled bile acid receptorTGR5[1][2]. Deoxycholic acid (cholanoic acid), a bile acid, is a by-product of intestinal metabolism, that activates the G protein-coupled bile acid receptorTGR5[1][2].

2,4-Diaminobutyric acid

C4H10N2O2 (118.0742)

2,4-Diaminobutyric acid, also known as 2,4-diaminobutanoate or Dbu, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2,4-Diaminobutyric acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,4-Diaminobutyric acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 2,4-Diaminobutyric acid has been detected, but not quantified in cow milk. This could make 2,4-diaminobutyric acid a potential biomarker for the consumption of these foods. 2,4-Diaminobutyric acid is a non-physiological, cationic amino acid analogue that is transported into cells by System A with potent antitumoral activity in vitro against human glioma cells, the result of the pronounced concentrated uptake of DAB in glioma cells to the extent that a cellular lysis could occur due to osmotic reasons. 2,4-Diaminobutyric acid is a non-physiological, cationic amino acid analogue that is transported into cells by System A with potent antitumoral activity in vitro against human glioma cells, the result of the pronounced concentrated uptake of DAB in glioma cells to the extent that a cellular lysis could occur due to osmotic reasons. (PMID: 1561943) [HMDB] L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.

L-Cysteinesulfinic acid

C3H7NO4S (153.0096)

L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

Methyl cinnamate

C10H10O2 (162.0681)

Methyl cinnamate is found in ceylan cinnamon. Methyl cinnamate occurs in essential oils e.g. from Ocimum and Alpinia species Also present in various fruits, e.g. guava, feijoa, strawberry. Methyl cinnamate is a flavouring agent.Methyl cinnamate is the methyl ester of cinnamic acid and is a white or transparent solid with a strong, aromatic odor. It is found naturally in a variety of plants, including in fruits, like strawberry, and some culinary spices, such as Sichuan pepper and some varieties of basil. Eucalyptus olida has the highest known concentrations of methyl cinnamate (98\\\\\%) with a 2-6\\\\\% fresh weight yield in the leaf and twigs. Occurs in essential oils e.g. from Ocimum and Alpinia subspecies Also present in various fruits, e.g. guava, feijoa, strawberry. Flavouring agent Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1].

Phosphoric acid

H3O4P (97.9769)

D001697 - Biomedical and Dental Materials > D003764 - Dental Materials

Leukotriene B4

C20H32O4 (336.23)

Leukotriene B4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region, and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by omega-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the omega-carboxy position and after CoA ester formation. Other specific pathways of leukotriene metabolism include the 12-hydroxydehydrogenase/15-oxo-prostaglandin-13-reductase that form a series of conjugated diene metabolites that have been observed to be excreted in human urine. Metabolism of LTC4 occurs by sequential peptide cleavage reactions involving a gamma-glutamyl transpeptidase that forms LTD4 (leukotriene D4) and a membrane-bound dipeptidase that converts LTD4 into LTE4 (leukotriene E4) before omega-oxidation. These metabolic transformations of the primary leukotrienes are critical for termination of their biological activity, and defects in expression of participating enzymes may be involved in specific genetic disease. The term leukotriene was coined to indicate the presence of three conjugated double bonds within the 20-carbon structure of arachidonic acid as well as the fact that these compounds were derived from leucocytes such as PMNNs or transformed mast cells. Interestingly, most of the cells known to express 5-LO are of myeloid origin, which includes neutrophils, eosinophils, mast cells, macrophages, basophils, and monocytes. Leukotriene biosynthesis begins with the specific oxidation of arachidonic acid by a free radical mechanism as a consequence of interaction with 5-LO. The first enzymatic step involves the abstraction of a hydrogen atom from C-7 of arachidonate followed by the addition of molecular oxygen to form 5-HpETE (5-hydroperoxyeicosatetraenoic acid). A second enzymatic step is also catalyzed by 5-LO and involves removal of a hydrogen atom from C-10, resulting in the formation of the conjugated triene epoxide LTA4. LTA4 must then be released by 5-LO and encounter either LTA4-H (LTA4 hydrolase) or LTC4-S [LTC4 (leukotriene C4) synthase]. LTA4-H can stereospecifically add water to C-12 while retaining a specific double-bond geometry, leading to LTB4 [leukotriene B4, 5(S),12(R)-dihydroxy-6,8,10,14-(Z,E,E,Z)-eicosatetraenoic acid]. If LTA4 encounters LTC4-S, then the reactive epoxide is opened at C-6 by the thiol anion of glutathione to form the product LTC4 [5(S)-hydroxy-6(R)-S-glutathyionyl-7,9,11,14- (E,E,Z,Z)-eicosatetraenoic acid], essentially a glutathionyl adduct of oxidized arachidonic acid. Both of these terminal leukotrienes are biologically active in that specific GPCRs recognize these chemical structures and receptor recognition initiates complex intracellular signalling cascades. In order for these molecules to serve as lipid mediators, however, they must be released from the biosynthetic cell into the extracellular milieu so that they can encounter the corresponding GPCRs. Surprising features of this cascade include the recognition of the assembly of critical enzymes at the perinuclear region of the cell and even localization of 5-LO within the nucleus of some cells. Under some situations, the budding phagosome has been found to assemble these proteins. Non-enzymatic proteins such as FLAP are now known as critical partners of this protein-machine assembly. An unexpected pathway of leukotriene biosynthesis involves the transfer of the chemically reactive intermediate, LTA4, from the biosynthetic cell followed by conversion into LTB4 or LTC4 by other cells that do not express ...

sn-glycero-3-Phosphoethanolamine

C5H14NO6P (215.0559)

Sn-glycero-3-phosphoethanolamine is a substrate for: Lysoplasmalogenase. Glycerophosphoethanolamine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=1190-00-7 (retrieved 2024-07-25) (CAS RN: 1190-00-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Uridine diphosphate-N-acetylgalactosamine

C17H27N3O17P2 (607.0816)

Uridine diphosphate-N-acetylgalactosamine (UDP-GalNAc) is a sugar donor metabolite, transferring N-acetylgalactosamine (GalNAc, an O-glycan) from UDP-GalNAc to serine and threonine residues, forming an alpha-anomeric linkage in a reaction catalyzed by enzymes known as UDP-N-acetylgalactosamine: polypeptide N-acetylgalactosaminyltransferases. The addition of GalNAc to serine or threonine represents the first committed step in mucin biosynthesis. O-Glycans impart unique structural features to mucin glycoproteins and numerous membrane receptors, and resistance to thermal change and proteolytic attack in a number of diverse proteins. O-Linked carbohydrate side chains function as ligands for receptors, lymphocyte and leukocyte homing, and as signals for protein sorting (PMID: 12634319). Animal studies suggest that overactivity of the hexosamine pathway, resulting in increased UDP-hexosamines (i.e. UDP-GalNAc) is an important mechanism by which hyperglycemia causes insulin resistance. However, to date, human studies concerning the role of the hexosamine pathway in hyperglycemia-induced insulin resistance are scarce and restricted to measurements of glutamine fructose-6-phosphate amidotransferase (GFAT) enzyme activity. Both positive and negative correlations between GFAT activity in human muscle tissue from patients with type 2 DM and glucose disposal rate have been reported (PMID: 12414889). Uridine diphosphate-N-acetylgalactosamine (UDP-GalNAc) is a sugar donor metabolite, transferring N-acetylgalactosamine (GalNAc, an O-glycan) from UDP-GalNAc to serine and threonine residues, forming an alpha anomeric linkage in a reaction catalyzed by enzymes known as UDP-N-acetylgalactosamine: polypeptide N-acetylgalactosaminyltransferases; addition of GalNAc to serine or threonine represents the first committed step in mucin biosynthesis. O-glycans impart unique structural features to mucin glycoproteins and numerous membrane receptors, and resistance to thermal change and proteolytic attack in a number of diverse proteins. O-linked carbohydrate side chains function as ligands for receptors; lymphocyte and leukocyte homing and as signals for protein sorting. (PMID: 12634319)

Glycosides

C29H44O12 (584.2833)

Ouabain, a cardiac glycoside similar to digitoxin, is used to treat congestive heart failure and supraventricular arrhythmias due to reentry mechanisms, and to control ventricular rate in the treatment of chronic atrial fibrillation. Glycosides is found in allspice, fig, and apricot. Glycosides is found in allspice. Ouabain, a cardiac glycoside similar to digitoxin, is used to treat congestive heart failure and supraventricular arrhythmias due to reentry mechanisms, and to control ventricular rate in the treatment of chronic atrial fibrillation C - Cardiovascular system > C01 - Cardiac therapy > C01A - Cardiac glycosides > C01AC - Strophanthus glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D013328 - Strophanthins D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors

O-Palmitoylcarnitine

C23H45NO4 (399.3348)

O-Palmitoylcarnitine is an acylcarnitine. More specifically, it is an palmitic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy.  This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. O-Palmitoylcarnitine is therefore classified as a long chain AC. As a long-chain acylcarnitine O-Palmitoylcarnitine is generally formed through esterification with long-chain fatty acids obtained from the diet. The main function of most long-chain acylcarnitines is to ensure long chain fatty acid transport into the mitochondria (PMID: 22804748). Altered levels of long-chain acylcarnitines can serve as useful markers for inherited disorders of long-chain fatty acid metabolism. In particular O-Palmitoylcarnitine is elevated in the blood or plasma of individuals with very long chain acyl-CoA dehydrogenase (VLCAD) deficiency (PMID: 9034211), sleep deprivation (PMID: 31419538), carnitine palmitoyl transferase 2 deficiency (PMID: 15653102), carnitine-acylcarnitine translocase deficiency (PMID: 12403251), type 2 diabetes mellitus (PMID: 27694567, PMID: 24837145, PMID: 20111019), non-alcoholic fatty liver disease (PMID: 27211699), obesity (PMID: 20111019), pulmonary arterial hypertension (PMID: 27006481), chronic heart failure (PMID: 22622056), cardiovascular mortality in chronic kidney disease (PMID: 24308938), diastolic heart failure (PMID: 26010610, PMID: 27473038), and systolic heart failure (PMID: 27473038). It is also decreased in the blood or plasma of individuals with intracerebral hemorrhage (PMID: 29265114), carnitine palmitoyl transferase 1A deficiency (PMID: 11568084), and psoriasis (PMID: 33391503). It is found to be increased in feces of patients with cirrhosis (PMID: 23384618). Carnitine palmitoyltransferase I (CPT I, EC:2.3.1.21) is involved in the synthesis of long-chain acylcarnitines (more than C12) on the mitochondrial outer membrane.  Elevated serum/plasma levels of long-chain acylcarnitines are not only markers for incomplete FA oxidation but also are indicators of altered carbohydrate and lipid metabolism. High serum concentrations of long-chain acylcarnitines in the postprandial or fed state are markers of insulin resistance and arise from insulins inability to inhibit CPT-1-dependent fatty acid metabolism in muscles and the heart (PMID: 19073774). Increased intracellular content of long-chain acylcarnitines is thought to serve as a feedback inhibition mechanism of insulin action (PMID: 23258903). In healthy subjects, increased concentrations of insulin effectively inhibits long-chain acylcarnitine production. Several studies have also found increased levels of circulating long-chain acylcarnitines in chronic heart failure patients (PMID: 26796394). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Damb... D018977 - Micronutrients > D014815 - Vitamins

Digitonin

C56H92O29 (1228.5724)

D020011 - Protective Agents > D002316 - Cardiotonic Agents > D004071 - Digitalis Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents Digitonin, a glycoside obtained from Digitalis purpurea, could increase cell permeability by binding to cholesterol molecules and reduce tumor growth[1]. Digitonin is an natural detergent[2]. Digitonin, a glycoside obtained from Digitalis purpurea, could increase cell permeability by binding to cholesterol molecules and reduce tumor growth[1]. Digitonin is an natural detergent[2].

Etorphine

C25H33NO4 (411.2409)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics

3,5-Dihydroxyphenylglycine

C8H9NO4 (183.0532)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018690 - Excitatory Amino Acid Agonists DHPG ((RS)-3,5-DHPG) is an amino acid, which acts as a selective and potent agonist of group I mGluR (mGluR 1 and mGluR 5), shows no effect on Group II or Group III mGluRs[1]. DHPG ((RS)-3,5-DHPG) is also an effective antagonist of mGluRs linked to phospholipase D[2].

6-[2-Amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C25H40N2O6S (496.2607)

Phorbol 12-myristate 13-acetate

C36H56O8 (616.3975)

D009676 - Noxae > D002273 - Carcinogens > D010703 - Phorbol Esters

4alpha-Phorbol

C20H28O6 (364.1886)

5,8,11,14-Icosatetraenoic Acid

C20H32O2 (304.2402)

Neurogard

C16H15N (221.1204)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D020011 - Protective Agents

Aescin

C55H86O24 (1130.5509)

Bryo 1

C47H68O17 (904.4456)

8-Hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid

C13H14O5 (250.0841)

Fasudil

C14H17N3O2S (291.1041)

C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

herbimycin a

C30H42N2O9 (574.289)

mezerein

C38H38O10 (654.2465)

Ppads

C14H14N3O12PS2 (510.9757)

D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors

D-Camphor

C10H16O (152.1201)

(+)-camphor, also known as formosa camphor or 2-bornanone, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (+)-camphor is considered to be an isoprenoid lipid molecule (+)-camphor is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (+)-camphor is a bitter, camphor, and herbal tasting compound and can be found in a number of food items such as sugar apple, sunflower, fennel, and cardamom, which makes (+)-camphor a potential biomarker for the consumption of these food products. C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000890 - Anti-Infective Agents Camphor ((±)-Camphor) is a topical anti-infective and anti-pruritic and internally as a stimulant and carminative. However, Camphor is poisonous when ingested. Antiviral, antitussive, and anticancer activities[1]. Camphor is a TRPV3 agonist[2]. Camphor ((±)-Camphor) is a topical anti-infective and anti-pruritic and internally as a stimulant and carminative. However, Camphor is poisonous when ingested. Antiviral, antitussive, and anticancer activities[1]. Camphor is a TRPV3 agonist[2].

C14:0

C14H28O2 (228.2089)

Myristic acid is a saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. Myristic acid is a saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils.

Deoxycholic Acid

C24H40O4 (392.2926)

C78276 - Agent Affecting Digestive System or Metabolism > C66913 - Cholagogues or Choleretic Agents D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids D - Dermatologicals Deoxycholic acid (cholanoic acid), a bile acid, is a by-product of intestinal metabolism, that activates the G protein-coupled bile acid receptorTGR5[1][2]. Deoxycholic acid (cholanoic acid), a bile acid, is a by-product of intestinal metabolism, that activates the G protein-coupled bile acid receptorTGR5[1][2].

Caffeine

C8H10N4O2 (194.0804)

N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics > N06BC - Xanthine derivatives D018377 - Neurotransmitter Agents > D058905 - Purinergic Agents > D058914 - Purinergic Antagonists D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant CONFIDENCE standard compound; EAWAG_UCHEM_ID 303 EAWAG_UCHEM_ID 303; CONFIDENCE standard compound D - Dermatologicals Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Theophylline

C7H8N4O2 (180.0647)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03D - Other systemic drugs for obstructive airway diseases > R03DA - Xanthines D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator D018377 - Neurotransmitter Agents > D058905 - Purinergic Agents > D058914 - Purinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5]. Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5]. Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5]. Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5].

Tyrosine

C9H11NO3 (181.0739)

COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex. L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex.

Choline

[C5H14NO]+ (104.1075)

D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D008082 - Lipotropic Agents D002491 - Central Nervous System Agents > D018697 - Nootropic Agents D009676 - Noxae > D000963 - Antimetabolites D005765 - Gastrointestinal Agents

Oleate

C18H34O2 (282.2559)

COVID info from WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Oleic acid (9-cis-Octadecenoic acid) is an abundant monounsaturated fatty acid[1]. Oleic acid is a Na+/K+ ATPase activator[2]. Oleic acid (9-cis-Octadecenoic acid) is an abundant monounsaturated fatty acid[1]. Oleic acid is a Na+/K+ ATPase activator[2].

C16:0

C16H32O2 (256.2402)

COVID info from WikiPathways D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Verapamil

C27H38N2O4 (454.2831)

C - Cardiovascular system > C08 - Calcium channel blockers > C08D - Selective calcium channel blockers with direct cardiac effects > C08DA - Phenylalkylamine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 674 EAWAG_UCHEM_ID 674; CONFIDENCE standard compound D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Palmitic Acid

C16H32O2 (256.2402)

COVID info from WikiPathways D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Phosphoric acid

H3O4P (97.9769)

A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. D001697 - Biomedical and Dental Materials > D003764 - Dental Materials

METHYLAMINE

CH5N (31.0422)

The simplest of the methylamines, consisting of ammonia bearing a single methyl substituent.

Chrysosplenol C

C18H16O8 (360.0845)

A trimethoxyflavone that is the 3,7,3-trimethyl ether derivative of quercetagetin.

7,8-Dihydroxyflavone

C15H10O4 (254.0579)

7,8-Dihydroxyflavone is a potent and selective TrkB agonist that mimics the physiological actions of Brain-derived neurotrophic factor (BDNF). Displays therapeutic efficacy toward various neurological diseases[1]. 7,8-Dihydroxyflavone is a potent and selective TrkB agonist that mimics the physiological actions of Brain-derived neurotrophic factor (BDNF). Displays therapeutic efficacy toward various neurological diseases[1].

Hepoxilin a

C20H32O4 (336.23)

Fasudil

C14H17N3O2S (291.1041)

C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

(+)-Neomenthol

C10H20O (156.1514)

D,l-menthol is a white crystalline solid with a peppermint odor and taste. (NTP, 1992) (+)-menthol is a p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. It is an enantiomer of a (-)-menthol. (+)-Menthol is a natural product found in Diaporthe amygdali with data available. A p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent D003879 - Dermatologic Agents > D000982 - Antipruritics (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (+)-Neomenthol is a potent miticide. (+)-Neomenthol shows acaricidal activitie with LD50 values of 0.32, 0.256 μg/mL for Dermatophagoides farinae and Dermatophagoides pteronyssinus, respectively[1]. (+)-Neomenthol is a potent miticide. (+)-Neomenthol shows acaricidal activitie with LD50 values of 0.32, 0.256 μg/mL for Dermatophagoides farinae and Dermatophagoides pteronyssinus, respectively[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1].

propranolol

C16H21NO2 (259.1572)

A propanolamine that is propan-2-ol substituted by a propan-2-ylamino group at position 1 and a naphthalen-1-yloxy group at position 3. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents CONFIDENCE standard compound; INTERNAL_ID 1248; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7445; ORIGINAL_PRECURSOR_SCAN_NO 7444 CONFIDENCE standard compound; INTERNAL_ID 1248; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7453; ORIGINAL_PRECURSOR_SCAN_NO 7452 CONFIDENCE standard compound; INTERNAL_ID 1248; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7471; ORIGINAL_PRECURSOR_SCAN_NO 7467 CONFIDENCE standard compound; INTERNAL_ID 1248; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7471; ORIGINAL_PRECURSOR_SCAN_NO 7469 CONFIDENCE standard compound; INTERNAL_ID 1248; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7478; ORIGINAL_PRECURSOR_SCAN_NO 7476 CONFIDENCE standard compound; INTERNAL_ID 1248; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7485; ORIGINAL_PRECURSOR_SCAN_NO 7484 CONFIDENCE standard compound; INTERNAL_ID 1108 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 61 CONFIDENCE standard compound; INTERNAL_ID 8556 Propranolol is a nonselective β-adrenergic receptor (βAR) antagonist, has high affinity for the β1AR and β2AR with Ki values of 1.8 nM and 0.8 nM, respectively[1]. Propranolol inhibits [3H]-DHA binding to rat brain membrane preparation with an IC50 of 12 nM[2]. Propranolol is used for the study of hypertension, pheochromocytoma, myocardial infarction, cardiac arrhythmias, angina pectoris, and hypertrophic cardiomyopathy[3]. Propranolol is a nonselective β-adrenergic receptor (βAR) antagonist, has high affinity for the β1AR and β2AR with Ki values of 1.8 nM and 0.8 nM, respectively[1]. Propranolol inhibits [3H]-DHA binding to rat brain membrane preparation with an IC50 of 12 nM[2]. Propranolol is used for the study of hypertension, pheochromocytoma, myocardial infarction, cardiac arrhythmias, angina pectoris, and hypertrophic cardiomyopathy[3]. Propranolol is a nonselective β-adrenergic receptor (βAR) antagonist, has high affinity for the β1AR and β2AR with Ki values of 1.8 nM and 0.8 nM, respectively[1]. Propranolol inhibits [3H]-DHA binding to rat brain membrane preparation with an IC50 of 12 nM[2]. Propranolol is used for the study of hypertension, pheochromocytoma, myocardial infarction, cardiac arrhythmias, angina pectoris, and hypertrophic cardiomyopathy[3].

Nortriptyline

C19H21N (263.1674)

N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents CONFIDENCE standard compound; INTERNAL_ID 1567 D049990 - Membrane Transport Modulators Nortriptyline (Desmethylamitriptyline), the main active metabolite of Amitriptyline, is a tricyclic antidepressant. Nortriptyline is a potent autophagy inhibitor and has anticancer effects[1][2][3]. N

Nordazepam

C15H11ClN2O (270.056)

A 1,4-benzodiazepinone having phenyl and chloro substituents at positions 5 and 7 respectively; it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties but is used primarily in the treatment of anxiety. D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent CONFIDENCE standard compound; INTERNAL_ID 1611

DIFLUBENZURON

C14H9ClF2N2O2 (310.0321)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Same as: D07829 CONFIDENCE standard compound; INTERNAL_ID 492; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5071; ORIGINAL_PRECURSOR_SCAN_NO 5069 INTERNAL_ID 492; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5071; ORIGINAL_PRECURSOR_SCAN_NO 5069 CONFIDENCE standard compound; INTERNAL_ID 492; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5087; ORIGINAL_PRECURSOR_SCAN_NO 5086 CONFIDENCE standard compound; INTERNAL_ID 492; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5048; ORIGINAL_PRECURSOR_SCAN_NO 5047 CONFIDENCE standard compound; INTERNAL_ID 492; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5086; ORIGINAL_PRECURSOR_SCAN_NO 5085 CONFIDENCE standard compound; INTERNAL_ID 492; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5077; ORIGINAL_PRECURSOR_SCAN_NO 5076 CONFIDENCE standard compound; INTERNAL_ID 492; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5076; ORIGINAL_PRECURSOR_SCAN_NO 5075 CONFIDENCE standard compound; INTERNAL_ID 3388 CONFIDENCE standard compound; INTERNAL_ID 2332 INTERNAL_ID 2332; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 8458

prometryn

C10H19N5S (241.1361)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 133

Terbutylazine

C9H16ClN5 (229.1094)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 284 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Fk-506

C44H69NO12 (803.482)

D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents > D016559 - Tacrolimus D004791 - Enzyme Inhibitors > D065095 - Calcineurin Inhibitors CONFIDENCE standard compound; EAWAG_UCHEM_ID 2807

Harman

C12H10N2 (182.0844)

relative retention time with respect to 9-anthracene Carboxylic Acid is 0.504 D009676 - Noxae > D009498 - Neurotoxins D009676 - Noxae > D009153 - Mutagens relative retention time with respect to 9-anthracene Carboxylic Acid is 0.500 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.495 IPB_RECORD: 461; CONFIDENCE confident structure Harmane, a β-Carboline alkaloid (BCA), is a potent neurotoxin that causes severe action tremors and psychiatric manifestations. Harmane shows 1000-fold selectivity for I1-Imidazoline receptor (IC50=30 nM) over α2-adrenoceptor (IC50=18 μM). Harmane is also a potent and selective inhibitor of monoamine oxidase (MAO) (IC50s=0.5 and 5 μM for human MAO A/B, respectively). Harmane exhibits comutagenic effect[1][2][3][4]. Harmane, a β-Carboline alkaloid (BCA), is a potent neurotoxin that causes severe action tremors and psychiatric manifestations. Harmane shows 1000-fold selectivity for I1-Imidazoline receptor (IC50=30 nM) over α2-adrenoceptor (IC50=18 μM). Harmane is also a potent and selective inhibitor of monoamine oxidase (MAO) (IC50s=0.5 and 5 μM for human MAO A/B, respectively). Harmane exhibits comutagenic effect[1][2][3][4]. Harmane, a β-Carboline alkaloid (BCA), is a potent neurotoxin that causes severe action tremors and psychiatric manifestations. Harmane shows 1000-fold selectivity for I1-Imidazoline receptor (IC50=30 nM) over α2-adrenoceptor (IC50=18 μM). Harmane is also a potent and selective inhibitor of monoamine oxidase (MAO) (IC50s=0.5 and 5 μM for human MAO A/B, respectively). Harmane exhibits comutagenic effect[1][2][3][4].

Choline

[C5H14NO]+ (104.1075)

MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; OEYIOHPDSNJKLS_STSL_0152_Choline_0125fmol_180430_S2_LC02_MS02_80; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D008082 - Lipotropic Agents D002491 - Central Nervous System Agents > D018697 - Nootropic Agents IPB_RECORD: 922; CONFIDENCE confident structure D009676 - Noxae > D000963 - Antimetabolites D005765 - Gastrointestinal Agents

Caffeine

C8H10N4O2 (194.0804)

CONFIDENCE standard compound; INTERNAL_ID 1199; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5866; ORIGINAL_PRECURSOR_SCAN_NO 5861 N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics > N06BC - Xanthine derivatives D018377 - Neurotransmitter Agents > D058905 - Purinergic Agents > D058914 - Purinergic Antagonists D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant D - Dermatologicals Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 1199; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5880; ORIGINAL_PRECURSOR_SCAN_NO 5879 CONFIDENCE standard compound; INTERNAL_ID 1199; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5893; ORIGINAL_PRECURSOR_SCAN_NO 5892 CONFIDENCE standard compound; INTERNAL_ID 1199; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5916; ORIGINAL_PRECURSOR_SCAN_NO 5911 CONFIDENCE standard compound; INTERNAL_ID 1199; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5923; ORIGINAL_PRECURSOR_SCAN_NO 5921 CONFIDENCE standard compound; INTERNAL_ID 1199; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5924; ORIGINAL_PRECURSOR_SCAN_NO 5922 CONFIDENCE standard compound; INTERNAL_ID 2766 MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; RYYVLZVUVIJVGH-UHFFFAOYSA-N_STSL_0030_Caffeine_0500fmol_180410_S2_LC02_MS02_97; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1079 CONFIDENCE standard compound; INTERNAL_ID 50 CONFIDENCE standard compound; INTERNAL_ID 8666 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.568 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.560 CONFIDENCE standard compound; INTERNAL_ID 4089 IPB_RECORD: 3001; CONFIDENCE confident structure

Genistein

C15H10O5 (270.0528)

C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C1967 - Tyrosine Kinase Inhibitor C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors D020011 - Protective Agents > D016588 - Anticarcinogenic Agents C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong. Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2181; CONFIDENCE confident structure Genistein, a soy isoflavone, is a multiple tyrosine kinases (e.g., EGFR) inhibitor which acts as a chemotherapeutic agent against different types of cancer, mainly by altering apoptosis, the cell cycle, and angiogenesis and inhibiting metastasis. Genistein, a soy isoflavone, is a multiple tyrosine kinases (e.g., EGFR) inhibitor which acts as a chemotherapeutic agent against different types of cancer, mainly by altering apoptosis, the cell cycle, and angiogenesis and inhibiting metastasis.

Adenosine

C10H13N5O4 (267.0967)

COVID info from PDB, Protein Data Bank, COVID-19 Disease Map, clinicaltrial, clinicaltrials, clinical trial, clinical trials D018377 - Neurotransmitter Agents > D058905 - Purinergic Agents > D058913 - Purinergic Agonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C - Cardiovascular system > C01 - Cardiac therapy Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Formula(Parent): C10H13N5O4; Bottle Name:Adenosine; PRIME Parent Name:Adenosine; PRIME in-house No.:0040 R0018, Purines MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; OIRDTQYFTABQOQ_STSL_0143_Adenosine_0500fmol_180430_S2_LC02_MS02_33; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.113 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.109 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.097 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.096 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2621; CONFIDENCE confident structure Adenosine (Adenine riboside), a ubiquitous endogenous autacoid, acts through the enrollment of four G protein-coupled receptors: A1, A2A, A2B, and A3. Adenosine affects almost all aspects of cellular physiology, including neuronal activity, vascular function, platelet aggregation, and blood cell regulation[1][2]. Adenosine (Adenine riboside), a ubiquitous endogenous autacoid, acts through the enrollment of four G protein-coupled receptors: A1, A2A, A2B, and A3. Adenosine affects almost all aspects of cellular physiology, including neuronal activity, vascular function, platelet aggregation, and blood cell regulation[1][2]. Adenosine (Adenine riboside), a ubiquitous endogenous autacoid, acts through the enrollment of four G protein-coupled receptors: A1, A2A, A2B, and A3. Adenosine affects almost all aspects of cellular physiology, including neuronal activity, vascular function, platelet aggregation, and blood cell regulation[1][2].

Tyrosine

C9H11NO3 (181.0739)

An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. Annotation level-2 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 56 COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 3 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053 Acquisition and generation of the data is financially supported by the Max-Planck-Society L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex. L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex.

R-Phycoerythrin

C10H16N5O13P3 (506.9957)

This record is a MS2 spectrum. Link to the MS spectrum is added in the following comment field.; [MS] MCH00018; Profile spectrum of this record is given as a JPEG file.; [Profile] MCH00020.jpg The metal-free red phycobilin pigment in a conjugated chromoprotein of red algae. It functions as a light-absorbing substance together with chlorophylls. This record is a MS2 spectrum. Link to the MS spectrum is added in the following comment field.; [MS] MCH00018; Profile spectrum of this record is given as a JPEG file.; [Profile] MCH00019.jpg Profile spectrum of this record is given as a JPEG file.; [Profile] MCH00018.jpg

buspirone

C21H31N5O2 (385.2478)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BE - Azaspirodecanedione derivatives D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent Buspirone is an orally active 5-HT1A receptor agonist, and a dopamine D2 autoreceptorsant antagonist. Buspirone is an anxiolytic agent, and can be used for the generalized anxiety disorder research[1].

pyrilamine

C17H23N3O (285.1841)

D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AA - Antihistamines for topical use R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AC - Substituted ethylene diamines D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents CONFIDENCE Parent Substance with Reference Standard (Level 1); INTERNAL_ID 1700

tripelennamine

C16H21N3 (255.1735)

D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AA - Antihistamines for topical use R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AC - Substituted ethylene diamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents

Atropine

C17H23NO3 (289.1678)

Atropine is a racemate composed of equimolar concentrations of (S)- and (R)-atropine. It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae. It has a role as a muscarinic antagonist, an anaesthesia adjuvant, an anti-arrhythmia drug, a mydriatic agent, a parasympatholytic, a bronchodilator agent, a plant metabolite, an antidote to sarin poisoning and a oneirogen. It contains a (S)-atropine and a (R)-atropine. Atropine is an alkaloid originally synthesized from Atropa belladonna. It is a racemic mixture of d-and l-hyoscyamine, of which only l-hyoscyamine is pharmacologically active. Atropine is generally available as a sulfate salt and can be administered by intravenous, subcutaneous, intramuscular, intraosseous, endotracheal and ophthalmic methods. Oral atropine is only available in combination products. Atropine is a competitive, reversible antagonist of muscarinic receptors that blocks the effects of acetylcholine and other choline esters. It has a variety of therapeutic applications, including pupil dilation and the treatment of anticholinergic poisoning and symptomatic bradycardia in the absence of reversible causes. Atropine is a relatively inexpensive drug and is included in the World Health Organization List of Essential Medicines. Atropine is an Anticholinergic and Cholinergic Muscarinic Antagonist. The mechanism of action of atropine is as a Cholinergic Antagonist and Cholinergic Muscarinic Antagonist. Hyoscyamine as a natural plant alkaloid derivative and anticholinergic that is used to treat mild to moderate nausea, motion sickness, hyperactive bladder and allergic rhinitis. Hyoscyamine has not been implicated in causing liver enzyme elevations or clinically apparent acute liver injury. Atropine is a natural product found in Cyphanthera tasmanica, Anthocercis ilicifolia, and other organisms with data available. Atropine Sulfate is the sulfate salt of atropine, a naturally-occurring alkaloid isolated from the plant Atropa belladonna. Atropine functions as a sympathetic, competitive antagonist of muscarinic cholinergic receptors, thereby abolishing the effects of parasympathetic stimulation. This agent may induce tachycardia, inhibit secretions, and relax smooth muscles. (NCI04) Atropine is a synthetically-derived form of the endogenous alkaloid isolated from the plant Atropa belladonna. Atropine functions as a sympathetic, competitive antagonist of muscarinic cholinergic receptors, thereby abolishing the effects of parasympathetic stimulation. This agent may induce tachycardia, inhibit secretions, and relax smooth muscles. (NCI04) Hyoscyamine is a belladonna alkaloid derivative and the levorotatory form of racemic atropine isolated from the plants Hyoscyamus niger or Atropa belladonna, which exhibits anticholinergic activity. Hyoscyamine functions as a non-selective, competitive antagonist of muscarinic receptors, thereby inhibiting the parasympathetic activities of acetylcholine on the salivary, bronchial, and sweat glands, as well as the eye, heart, bladder, and gastrointestinal tract. These inhibitory effects cause a decrease in saliva, bronchial mucus, gastric juices, and sweat. Furthermore, its inhibitory action on smooth muscle prevents bladder contraction and decreases gastrointestinal motility. An alkaloid, originally from Atropa belladonna, but found in other plants, mainly SOLANACEAE. Hyoscyamine is the 3(S)-endo isomer of atropine. A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03B - Belladonna and derivatives, plain > A03BA - Belladonna alkaloids, tertiary amines A racemate composed of equimolar concentrations of (S)- and (R)-atropine . It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae. S - Sensory organs > S01 - Ophthalmologicals > S01F - Mydriatics and cycloplegics > S01FA - Anticholinergics C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D009184 - Mydriatics D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002491 - Central Nervous System Agents Annotation level-1 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.421 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.416 Atropine (Tropine tropate) is a competitive muscarinic acetylcholine receptor (mAChR) antagonist with IC50 values of 0.39 and 0.71 nM for Human mAChR M4 and Chicken mAChR M4, respectively. Atropine inhibits ACh-induced relaxations in human pulmonary veins. Atropine can be used for research of anti-myopia and bradycardia[1][2][3][4]. Atropine (Tropine tropate) is a competitive muscarinic acetylcholine receptor (mAChR) antagonist with IC50 values of 0.39 and 0.71 nM for Human mAChR M4 and Chicken mAChR M4, respectively. Atropine inhibits ACh-induced relaxations in human pulmonary veins. Atropine can be used for research of anti-myopia and bradycardia[1][2][3][4]. Atropine (Tropine tropate) is a competitive muscarinic acetylcholine receptor (mAChR) antagonist with IC50 values of 0.39 and 0.71 nM for Human mAChR M4 and Chicken mAChR M4, respectively. Atropine inhibits ACh-induced relaxations in human pulmonary veins. Atropine can be used for research of anti-myopia and bradycardia[1][2][3][4]. L-Hyoscyamine (Daturine), a natural plant tropane alkaloid, is a potent and competitive muscarinic receptor (MR) antagonist. L-Hyoscyamine is a levo-isomer to Atropine (HY-B1205)[1][2]. L-Hyoscyamine (Daturine), a natural plant tropane alkaloid, is a potent and competitive muscarinic receptor (MR) antagonist. L-Hyoscyamine is a levo-isomer to Atropine (HY-B1205)[1][2]. L-Hyoscyamine (Daturine), a natural plant tropane alkaloid, is a potent and competitive muscarinic receptor (MR) antagonist. L-Hyoscyamine is a levo-isomer to Atropine (HY-B1205)[1][2].

Scoparone

C11H10O4 (206.0579)

Annotation level-1 D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Scoparone is isolated from Artemisia capillaris Thunb., has anticoagulant, vasorelaxant antioxidant, anti-inflammatory activities[1]. Scoparone is isolated from Artemisia capillaris Thunb., has anticoagulant, vasorelaxant antioxidant, anti-inflammatory activities[1].

Quinine

C20H24N2O2 (324.1838)

CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5966; ORIGINAL_PRECURSOR_SCAN_NO 5964 P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BC - Methanolquinolines D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5977; ORIGINAL_PRECURSOR_SCAN_NO 5975 CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5998; ORIGINAL_PRECURSOR_SCAN_NO 5996 CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5996; ORIGINAL_PRECURSOR_SCAN_NO 5994 CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6003; ORIGINAL_PRECURSOR_SCAN_NO 6001 CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6016; ORIGINAL_PRECURSOR_SCAN_NO 6013 Origin: Plant; SubCategory_DNP: Monoterpenoid indole alkaloids, Cinchona alkaloids, Indole alkaloids relative retention time with respect to 9-anthracene Carboxylic Acid is 0.728 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.722 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.721 Quinine is an alkaloid derived from the bark of the cinchona tree, acts as an anti-malaria agent. Quinine is a potassium channel inhibitor that inhibits WT mouse Slo3 (KCa5.1) channel currents evoked by voltage pulses to +100?mV with an IC50 of 169 μM[1][2]. Quinine is an alkaloid derived from the bark of the cinchona tree, acts as an anti-malaria agent. Quinine is a potassium channel inhibitor that inhibits WT mouse Slo3 (KCa5.1) channel currents evoked by voltage pulses to +100?mV with an IC50 of 169 μM[1][2].

Picrotoxinin

C15H16O6 (292.0947)

D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018756 - GABA Antagonists relative retention time with respect to 9-anthracene Carboxylic Acid is 0.577 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.570 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.573 Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1]. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1].

Verapamil

C27H38N2O4 (454.2831)

C - Cardiovascular system > C08 - Calcium channel blockers > C08D - Selective calcium channel blockers with direct cardiac effects > C08DA - Phenylalkylamine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS relative retention time with respect to 9-anthracene Carboxylic Acid is 0.907 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.908

Yohimbine

C21H26N2O3 (354.1943)

G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BE - Drugs used in erectile dysfunction C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D009184 - Mydriatics D000089162 - Genitourinary Agents > D064804 - Urological Agents CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2282 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.556 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.553 Yohimbine is a potent and relatively nonselective alpha 2-adrenergic receptor (AR) antagonist, with IC50 of 0.6 μM. IC50 value: 0.6 uM [1] Target: alpha 2-adrenergic receptor in vitro: Yohimbine inhibits alpha2-receptor antagonist with Ki of 1.05 nM, 1.19 nM, and 1.19 nM for α2A, α2B, α2C, respectively. Yohimbine also inhibits 5-HT1B with Ki of 19.9 nM. Yohimbine acts to block the lowering of cAMP by alpha-2 adrenoceptor agonists. yohimbine actually causes a pronounced lowering of tyrosinase activity. [3] in vivo: Yohimbine is an antagonist at alpha2-noradrenaline receptors with putative panicogenic effects in human subjects, was administered to Swiss-Webster mice at doses of 0.5, 1.0, and 2.0 mg/kg. Yohimbine potentiates active defensive responses to threatening stimuli in Swiss-Webster mice.[2] Yohimbine is a potent and relatively nonselective alpha 2-adrenergic receptor (AR) antagonist, with IC50 of 0.6 μM. IC50 value: 0.6 uM [1] Target: alpha 2-adrenergic receptor in vitro: Yohimbine inhibits alpha2-receptor antagonist with Ki of 1.05 nM, 1.19 nM, and 1.19 nM for α2A, α2B, α2C, respectively. Yohimbine also inhibits 5-HT1B with Ki of 19.9 nM. Yohimbine acts to block the lowering of cAMP by alpha-2 adrenoceptor agonists. yohimbine actually causes a pronounced lowering of tyrosinase activity. [3] in vivo: Yohimbine is an antagonist at alpha2-noradrenaline receptors with putative panicogenic effects in human subjects, was administered to Swiss-Webster mice at doses of 0.5, 1.0, and 2.0 mg/kg. Yohimbine potentiates active defensive responses to threatening stimuli in Swiss-Webster mice.[2]

Thymidine

C10H14N2O5 (242.0903)

relative retention time with respect to 9-anthracene Carboxylic Acid is 0.220 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.211 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.213 Thymidine, a specific precursor of deoxyribonucleic acid, is used as a cell synchronizing agent. Thymidine is a DNA synthesis inhibitor that can arrest cell at G1/S boundary, prior to DNA replication[1][2][3]. Thymidine, a specific precursor of deoxyribonucleic acid, is used as a cell synchronizing agent. Thymidine is a DNA synthesis inhibitor that can arrest cell at G1/S boundary, prior to DNA replication[1][2][3].

Salicin

C13H18O7 (286.1052)

D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors relative retention time with respect to 9-anthracene Carboxylic Acid is 0.253 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.247 Salicin is a natural COX inhibitor. Salicin is a natural COX inhibitor.

Esculetin

C9H6O4 (178.0266)

D020011 - Protective Agents > D000975 - Antioxidants relative retention time with respect to 9-anthracene Carboxylic Acid is 0.434 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.428 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.430 Esculetin is an active ingredient extracted mainly from the bark of Fraxinus rhynchophylla. Esculetin inhibits platelet-derived growth factor (PDGF)-induced airway smooth muscle cells (ASMCs) phenotype switching through inhibition of PI3K/Akt pathway. Esculetin has antioxidant, antiinflammatory, and antitumor activities[1]. Esculetin is an active ingredient extracted mainly from the bark of Fraxinus rhynchophylla. Esculetin inhibits platelet-derived growth factor (PDGF)-induced airway smooth muscle cells (ASMCs) phenotype switching through inhibition of PI3K/Akt pathway. Esculetin has antioxidant, antiinflammatory, and antitumor activities[1]. Esculetin is an active ingredient extracted mainly from the bark of Fraxinus rhynchophylla. Esculetin inhibits platelet-derived growth factor (PDGF)-induced airway smooth muscle cells (ASMCs) phenotype switching through inhibition of PI3K/Akt pathway. Esculetin has antioxidant, antiinflammatory, and antitumor activities[1].

Ouabain

C29H44O12 (584.2833)

D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D013328 - Strophanthins A steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus. C - Cardiovascular system > C01 - Cardiac therapy > C01A - Cardiac glycosides > C01AC - Strophanthus glycosides D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors relative retention time with respect to 9-anthracene Carboxylic Acid is 0.613 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.614

DL-Leucine

C6H13NO2 (131.0946)

relative retention time with respect to 9-anthracene Carboxylic Acid is 0.062 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.057 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.055

Ergonovine

C19H23N3O2 (325.179)

A monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02A - Uterotonics > G02AB - Ergot alkaloids C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D012102 - Reproductive Control Agents > D010120 - Oxytocics CONFIDENCE Claviceps purpurea sclerotia relative retention time with respect to 9-anthracene Carboxylic Acid is 0.382 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.380 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.373 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.375

Guanosine monophosphate

C10H14N5O8P (363.058)

COVID info from COVID-19 Disease Map, PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS relative retention time with respect to 9-anthracene Carboxylic Acid is 0.057 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.058 5'-Guanylic acid (5'-GMP) is involved in several metabolic disorders, including the AICA-ribosiduria pathway, adenosine deaminase deficiency, adenine phosphoribosyltransferase deficiency (aprt), and the 2-hydroxyglutric aciduria pathway. 5'-Guanylic acid (5'-GMP) is involved in several metabolic disorders, including the AICA-ribosiduria pathway, adenosine deaminase deficiency, adenine phosphoribosyltransferase deficiency (aprt), and the 2-hydroxyglutric aciduria pathway.

aniracetam

C12H13NO3 (219.0895)

N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D018697 - Nootropic Agents C26170 - Protective Agent > C1509 - Neuroprotective Agent Same as: D01883 Aniracetam (Ro 13-5057) is an orally active neuroprotective agent, possessing nootropics effects. Aniracetam potentiates the ionotropic quisqualate (iQA) responses in the CA1 region of rat hippocampal slices. Aniracetam also potentiates the excitatory post synaptic potentials (EPSPs) in Schaffer collateral-commissural synapses. Aniracetam can prevents the CO2-induced impairment of acquisition in hypercapnia model rats. Aniracetam can be used to research cerebral dysfunctional disorders[1][2][3][4].

felbamate

C11H14N2O4 (238.0954)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics Felbamate (W-554) is a potent nonsedative anticonvulsant whose clinical effect may be related to the inhibition of N-methyl-D-aspartate (NMDA).

flumazenil

C15H14FN3O3 (303.1019)

V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D020011 - Protective Agents > D000931 - Antidotes Flumazenil is a competitive GABAA receptor antagonist, used in the treatment of benzodiazepine overdoses.

Indometacin

C19H16ClNO4 (357.0768)

A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D018501 - Antirheumatic Agents > D006074 - Gout Suppressants C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor C - Cardiovascular system > C01 - Cardiac therapy D000893 - Anti-Inflammatory Agents D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

nisoldipine

C20H24N2O6 (388.1634)

C - Cardiovascular system > C08 - Calcium channel blockers > C08C - Selective calcium channel blockers with mainly vascular effects > C08CA - Dihydropyridine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker

nifedipine

C17H18N2O6 (346.1165)

C - Cardiovascular system > C08 - Calcium channel blockers > C08C - Selective calcium channel blockers with mainly vascular effects > C08CA - Dihydropyridine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

niflumic acid

C13H9F3N2O2 (282.0616)

M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

Theophylline

C7H8N4O2 (180.0647)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03D - Other systemic drugs for obstructive airway diseases > R03DA - Xanthines D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator D018377 - Neurotransmitter Agents > D058905 - Purinergic Agents > D058914 - Purinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; ZFXYFBGIUFBOJW-UHFFFAOYSA-N_STSL_0031_Theophylline_0500fmol_180416_S2_LC02_MS02_19; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5]. Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5]. Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5]. Theophylline (1,3-Dimethylxanthine) is a potent phosphodiesterase (PDE) inhibitor, adenosine receptor antagonist, and histone deacetylase (HDAC) activator. Theophylline (1,3-Dimethylxanthine) inhibits PDE3 activity to relax airway smooth muscle. Theophylline (1,3-Dimethylxanthine) has anti-inflammatory activity by increase IL-10 and inhibit NF-κB into the nucleus. Theophylline (1,3-Dimethylxanthine) induces apoptosis. Theophylline (1,3-Dimethylxanthine) can be used for asthma and chronic obstructive pulmonary disease (COPD) research[1][2][3][4][5].

L-Cysteinesulfinic acid

C3H7NO4S (153.0096)

L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

Phosphocreatine

C4H10N3O5P (211.0358)

D020011 - Protective Agents > D002316 - Cardiotonic Agents C - Cardiovascular system > C01 - Cardiac therapy D002317 - Cardiovascular Agents

cyclic amp

C10H12N5O6P (329.0525)

COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 127 Cyclic AMP (Cyclic adenosine monophosphate), adenosine triphosphate derivative, is an intracellular signaling molecule responsible for directing cellular responses to extracellular signals. Cyclic AMP is an important second messenger in many biological processes[1][2][3]. Cyclic AMP (Cyclic adenosine monophosphate), adenosine triphosphate derivative, is an intracellular signaling molecule responsible for directing cellular responses to extracellular signals. Cyclic AMP is an important second messenger in many biological processes[1][2][3]. Cyclic AMP (Cyclic adenosine monophosphate), adenosine triphosphate derivative, is an intracellular signaling molecule responsible for directing cellular responses to extracellular signals. Cyclic AMP is an important second messenger in many biological processes[1][2][3].

Tryptamine

C10H12N2 (160.1)

1,10-phenanthroline

C12H8N2 (180.0687)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007364 - Intercalating Agents D064449 - Sequestering Agents > D002614 - Chelating Agents > D007502 - Iron Chelating Agents D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors

Agmatine

C5H14N4 (130.1218)

Citicoline

C14H26N4O11P2 (488.1073)

CDP-choline is a member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has a role as a human metabolite, a psychotropic drug, a neuroprotective agent, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a member of phosphocholines and a member of nucleotide-(amino alcohol)s. It is functionally related to a CDP. It is a conjugate base of a CDP-choline(1+). Citicoline is a donor of choline in biosynthesis of choline-containing phosphoglycerides. It has been investigated for the treatment, supportive care, and diagnosis of Mania, Stroke, Hypomania, Cocaine Abuse, and Bipolar Disorder, among others. Citicoline is a nutritional supplement and source of choline and cytidine with potential neuroprotective and nootropic activity. Citicoline, also known as cytidine-5-diphosphocholine or CDP-choline, is hydrolyzed into cytidine and choline in the intestine. Following absorption, both cytidine and choline are dispersed, utilized in various biosynthesis pathways, and cross the blood-brain barrier for resynthesis into citicoline in the brain, which is the rate-limiting product in the synthesis of phosphatidylcholine. This agent also increases acetylcholine (Ach), norepinephrine (NE) and dopamine levels in the central nervous system (CNS). In addition, citicoline is involved in the preservation of sphingomyelin and cardiolipin and the restoration of Na+/K+-ATPase activity. Citicoline also increases glutathione synthesis and glutathione reductase activity, and exerts antiapoptotic effects. Donor of choline in biosynthesis of choline-containing phosphoglycerides. N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D018697 - Nootropic Agents Citicoline (Cytidine diphosphate-choline) is an intermediate in the synthesis of phosphatidylcholine, a component of cell membranes. Citicoline exerts neuroprotective effects. Citicoline (Cytidine diphosphate-choline) is an intermediate in the synthesis of phosphatidylcholine, a component of cell membranes. Citicoline exerts neuroprotective effects.

Adenosine diphosphate

C10H15N5O10P2 (427.0294)

COVID info from COVID-19 Disease Map, PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Adenosine 5'-diphosphate (Adenosine diphosphate) is a nucleoside diphosphate. Adenosine 5'-diphosphate is the product of ATP dephosphorylation by ATPases. Adenosine 5'-diphosphate induces human platelet aggregation and inhibits stimulated adenylate cyclase by an action at P2T-purinoceptors. Adenosine 5'-diphosphate (Adenosine diphosphate) is a nucleoside diphosphate. Adenosine 5'-diphosphate is the product of ATP dephosphorylation by ATPases. Adenosine 5'-diphosphate induces human platelet aggregation and inhibits stimulated adenylate cyclase by an action at P2T-purinoceptors.

Myristic Acid

C14H28O2 (228.2089)

Myristic acid is a saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. Myristic acid is a saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils.

Oleic acid

C18H34O2 (282.2559)

An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. Oleic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=112-80-1 (retrieved 2024-07-16) (CAS RN: 112-80-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Elaidic acid is the major trans fat found in hydrogenated vegetable oils and can be used as a pharmaceutical solvent. Elaidic acid is the major trans fat found in hydrogenated vegetable oils and can be used as a pharmaceutical solvent. Oleic acid (9-cis-Octadecenoic acid) is an abundant monounsaturated fatty acid[1]. Oleic acid is a Na+/K+ ATPase activator[2]. Oleic acid (9-cis-Octadecenoic acid) is an abundant monounsaturated fatty acid[1]. Oleic acid is a Na+/K+ ATPase activator[2].

Deprenyl

C13H17N (187.1361)

D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D020011 - Protective Agents CONFIDENCE Parent Substance with Reference Standard (Level 1); INTERNAL_ID 500

Ginsenoside Rf

C42H72O14 (800.4922)

Constituent of Panax ginseng (ginseng). The first pure ginseng constituent to show nearly all the activities of the plant extract. Ginsenoside Rf is found in tea. Annotation level-1 Ginsenoside Rf is a trace component of ginseng root. Ginsenoside Rf inhibits N-type Ca2+ channel. Ginsenoside Rf is a trace component of ginseng root. Ginsenoside Rf inhibits N-type Ca2+ channel.

4-Aminobutyric acid

C4H9NO2 (103.0633)

A gamma-amino acid that is butanoic acid with the amino substituent located at C-4. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018377 - Neurotransmitter Agents > D018682 - GABA Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; BTCSSZJGUNDROE_STSL_0138_4-Aminobutyric acid_8000fmol_180506_S2_LC02_MS02_259; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. γ-Aminobutyric acid (4-Aminobutyric acid) is a major inhibitory neurotransmitter in the adult mammalian brain, binding to the ionotropic GABA receptors (GABAA receptors) and metabotropic receptors (GABAB receptors. γ-Aminobutyric acid shows calming effect by blocking specific signals of central nervous system[1][2]. γ-Aminobutyric acid (4-Aminobutyric acid) is a major inhibitory neurotransmitter in the adult mammalian brain, binding to the ionotropic GABA receptors (GABAA receptors) and metabotropic receptors (GABAB receptors. γ-Aminobutyric acid shows calming effect by blocking specific signals of central nervous system[1][2]. γ-Aminobutyric acid (4-Aminobutyric acid) is a major inhibitory neurotransmitter in the adult mammalian brain, binding to the ionotropic GABA receptors (GABAA receptors) and metabotropic receptors (GABAB receptors. γ-Aminobutyric acid shows calming effect by blocking specific signals of central nervous system[1][2].

Glycerophosphoric acid

C3H9O6P (172.0137)

Sphinganine

C18H39NO2 (301.2981)

A 2-aminooctadecane-1,3-diol having (2S,3R)-configuration. D004791 - Enzyme Inhibitors D-Erythro-dihydrosphingosin directly inhibits cytosolic phospholipase A2α (cPLA2α) activity. D-Erythro-dihydrosphingosin directly inhibits cytosolic phospholipase A2α (cPLA2α) activity. DL-erythro-Dihydrosphingosine is a potent inhibitor of PKC and phospholipase A2 (PLA2)[1][2].

aspirin

C9H8O4 (180.0423)

B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BA - Salicylic acid and derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials, COVID-19 Disease Map C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor > C287 - Aspirin D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors D058633 - Antipyretics Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 112

Phenylephrine

C9H13NO2 (167.0946)

R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AB - Sympathomimetics, combinations excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AA - Sympathomimetics, plain C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents S - Sensory organs > S01 - Ophthalmologicals > S01F - Mydriatics and cycloplegics > S01FB - Sympathomimetics excl. antiglaucoma preparations S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics > S01GA - Sympathomimetics used as decongestants R - Respiratory system > R01 - Nasal preparations > R01B - Nasal decongestants for systemic use > R01BA - Sympathomimetics D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D009184 - Mydriatics C78274 - Agent Affecting Cardiovascular System > C126567 - Vasopressor D019141 - Respiratory System Agents > D014663 - Nasal Decongestants D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents (R)-(-)-Phenylephrine is a selective α1-adrenoceptor agonist primarily used as a decongestant.

dihomo-gamma-linolenic acid

C20H34O2 (306.2559)

COVID info from WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

CYPROHEPTADINE

C21H21N (287.1674)

R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics D005765 - Gastrointestinal Agents D018926 - Anti-Allergic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Cyproheptadine is a potent and orally active 5-HT2A receptor antagonist, with antidepressant and antiserotonergic effects. Cyproheptadine has antiplatelet and thromboprotective activities. Cyproheptadine can be used for the research of thromboembolic disorders[1][2].

diazepam

C16H13ClN2O (284.0716)

A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D005765 - Gastrointestinal Agents > D000932 - Antiemetics

diazoxide

C8H7ClN2O2S (229.9917)

V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AH - Drugs for treatment of hypoglycemia C - Cardiovascular system > C02 - Antihypertensives > C02D - Arteriolar smooth muscle, agents acting on > C02DA - Thiazide derivatives C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

fenoldopam

C16H16ClNO3 (305.0819)

C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

methoxamine

C11H17NO3 (211.1208)

C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

MOXONIDINE

C9H12ClN5O (241.073)

C - Cardiovascular system > C02 - Antihypertensives > C02A - Antiadrenergic agents, centrally acting > C02AC - Imidazoline receptor agonists C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents

Phenethylamine

C8H11N (121.0891)

D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs

Selegiline

C13H17N (187.1361)

N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents > N04BD - Monoamine oxidase b inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors C471 - Enzyme Inhibitor > C667 - Monoamine Oxidase Inhibitor D020011 - Protective Agents

Sertraline

C17H17Cl2N (305.0738)

N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AB - Selective serotonin reuptake inhibitors D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C94725 - Selective Serotonin Reuptake Inhibitor D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent D049990 - Membrane Transport Modulators

ticlopidine

C14H14ClNS (263.0535)

B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065689 - Cytochrome P-450 CYP2C19 Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent > C190801 - P2Y12 Inhibitor D018377 - Neurotransmitter Agents > D058905 - Purinergic Agents > D058914 - Purinergic Antagonists D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents

PALMITOYLCARNITINE

C23H45NO4 (399.3348)

D018977 - Micronutrients > D014815 - Vitamins

mescaline

C11H17NO3 (211.1208)

A phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups. D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens

FA 18:3

C18H30O2 (278.2246)

CONFIDENCE standard compound; INTERNAL_ID 143 COVID info from WikiPathways D - Dermatologicals Same as: D07213 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1].

Tridemorph

C19H39NO (297.3031)

protriptyline

C19H21N (263.1674)

N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators

desipramine

C18H22N2 (266.1783)

N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators D004791 - Enzyme Inhibitors CONFIDENCE standard compound; INTERNAL_ID 2; HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu) CONFIDENCE Reference Standard (Level 1); HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu); Flow Injection CONFIDENCE Reference Standard (Level 1); HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

bupivacaine

C18H28N2O (288.2202)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BB - Amides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent Bupivacaine is a NMDA receptor inhibitor. Bupivacaine can block sodium, L-calcium, and potassium channels.Bupivacaine potently blocks SCN5A channels with the IC50 of 69.5 μM. Bupivacaine can be used for the research of chronic pain[1][2][3].

methysergide

C21H27N3O2 (353.2103)

A synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches. N - Nervous system > N02 - Analgesics > N02C - Antimigraine preparations > N02CA - Ergot alkaloids D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists C78272 - Agent Affecting Nervous System > C47794 - Serotonin Agonist D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

glyburide

C23H28ClN3O5S (493.1438)

A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BB - Sulfonylureas C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C97936 - Sulfonylurea Antidiabetic Agent D007004 - Hypoglycemic Agents Glibenclamide (Glyburide) is an orally active ATP-sensitive K+ channel (KATP) inhibitor and can be used for the research of diabetes and obesity[1]. Glibenclamide inhibits P-glycoprotein. Glibenclamide directly binds and blocks the SUR1 subunits of KATP and inhibits the cystic fibrosis transmembrane conductance regulator protein (CFTR)[3]. Glibenclamide interferes with mitochondrial bioenergetics by inducing changes on membrane ion permeability[4]. Glibenclamide can induce autophagy[5].

Cimetidine

C10H16N6S (252.1157)

A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord) > A02BA - H₂-receptor antagonists C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29702 - Histamine-2 Receptor Antagonist D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents Cimetidine (SKF-92334) is an orally active and inverse histamine H2 receptor antagonist with a Ki of 0.6 μM. Cimetidine is a gastric acid reducer, and can be used for duodenal and gastric ulcers research. Cimetidine has anti-cancer and anti-inflammatory activity[1][2][5].

Bromocriptine

C32H40BrN5O5 (653.2213)

G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02C - Other gynecologicals > G02CB - Prolactine inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents > N04BC - Dopamine agonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist C26170 - Protective Agent > C1509 - Neuroprotective Agent

tolbutamide

C12H18N2O3S (270.1038)

A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BB - Sulfonylureas C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C97936 - Sulfonylurea Antidiabetic Agent V - Various > V04 - Diagnostic agents > V04C - Other diagnostic agents > V04CA - Tests for diabetes An N-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position. D007004 - Hypoglycemic Agents

Atroscine

C17H21NO4 (303.1471)

A - Alimentary tract and metabolism > A04 - Antiemetics and antinauseants > A04A - Antiemetics and antinauseants S - Sensory organs > S01 - Ophthalmologicals > S01F - Mydriatics and cycloplegics > S01FA - Anticholinergics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D009184 - Mydriatics N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents Origin: Plant; SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids

rotundine

C21H25NO4 (355.1783)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators Origin: Plant; SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids Tetrahydropalmatine possesses analgesic effects. Tetrahydropalmatine acts through inhibition of amygdaloid release of dopamine to inhibit an epileptic attack in rats[1]. Tetrahydropalmatine possesses analgesic effects. Tetrahydropalmatine acts through inhibition of amygdaloid release of dopamine to inhibit an epileptic attack in rats[1]. Tetrahydropalmatine possesses analgesic effects. Tetrahydropalmatine acts through inhibition of amygdaloid release of dopamine to inhibit an epileptic attack in rats[1].

Tetrahydropalmatin

C21H25NO4 (355.1783)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2302 D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators D-Tetrahydropalmatine is an isoquinoline alkaloid, mainly in the genus Corydalis[1]. D-Tetrahydropalmatine is a dopamine (DA) receptor antagonist with preferential affinity toward the D1 receptors[2]. D-Tetrahydropalmatine is a potent organic cation transporter 1 (OCT1) inhibitor[3]. D-Tetrahydropalmatine is an isoquinoline alkaloid, mainly in the genus Corydalis[1]. D-Tetrahydropalmatine is a dopamine (DA) receptor antagonist with preferential affinity toward the D1 receptors[2]. D-Tetrahydropalmatine is a potent organic cation transporter 1 (OCT1) inhibitor[3]. D-Tetrahydropalmatine is an isoquinoline alkaloid, mainly in the genus Corydalis[1]. D-Tetrahydropalmatine is a dopamine (DA) receptor antagonist with preferential affinity toward the D1 receptors[2]. D-Tetrahydropalmatine is a potent organic cation transporter 1 (OCT1) inhibitor[3].

Naloxone

C19H21NO4 (327.1471)

A synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an allyl group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AH - Peripheral opioid receptor antagonists V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D009292 - Narcotic Antagonists C78272 - Agent Affecting Nervous System > C681 - Opiate Antagonist

Ligla

C18H30O2 (278.2246)

COVID info from WikiPathways D - Dermatologicals Same as: D07213 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1].

Phytic acid

C6H18O24P6 (659.8614)

1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate, also known as phytate or phytic acid, is a member of the class of compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. 1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). 1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate can be found in a number of food items such as scarlet bean, arrowroot, salmonberry, and roman camomile, which makes 1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate a potential biomarker for the consumption of these food products. 1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate can be found primarily in blood and urine, as well as throughout most human tissues. In humans, 1d-myo-inositol 1,2,3,4,5,6-hexakisphosphate is involved in a couple of metabolic pathways, which include inositol metabolism and inositol phosphate metabolism. C26170 - Protective Agent > C275 - Antioxidant

Cyclic GMP

C10H12N5O7P (345.0474)

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Uridine triphosphate

C9H15N2O15P3 (483.9685)

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Choline

C5H14NO+ (104.1075)

A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D008082 - Lipotropic Agents D002491 - Central Nervous System Agents > D018697 - Nootropic Agents D009676 - Noxae > D000963 - Antimetabolites D005765 - Gastrointestinal Agents

cholate

C24H40O5 (408.2876)

Cholic acid, also known as 3a,7a,12a-trihydroxy-5b-cholanate or cholate, belongs to trihydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Thus, cholic acid is considered to be a bile acid lipid molecule. Cholic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Cholic acid can be found in a number of food items such as cocoa bean, walnut, garden rhubarb, and carob, which makes cholic acid a potential biomarker for the consumption of these food products. Cholic acid can be found primarily in bile, blood, feces, and urine, as well as throughout all human tissues. Cholic acid exists in all living organisms, ranging from bacteria to humans. In humans, cholic acid is involved in few metabolic pathways, which include bile acid biosynthesis, cerebrotendinous xanthomatosis (CTX), congenital bile acid synthesis defect type II, and congenital bile acid synthesis defect type III. Cholic acid is also involved in few metabolic disorders, which include 27-hydroxylase deficiency, familial hypercholanemia (FHCA), and zellweger syndrome. Moreover, cholic acid is found to be associated with biliary atresia, cirrhosis, cystic fibrosis, and primary biliary cirrhosis. Cholic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. A - Alimentary tract and metabolism > A05 - Bile and liver therapy > A05A - Bile therapy > A05AA - Bile acids and derivatives C78276 - Agent Affecting Digestive System or Metabolism > C66913 - Cholagogues or Choleretic Agents D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids Same as: D10699 Cholic acid is a major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. Cholic acid is orally active[1][2]. Cholic acid is a major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. Cholic acid is orally active[1][2].

butyrin

C15H26O6 (302.1729)

A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by butyric acid. C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer

5-Adenylic acid

C10H14N5O7P (347.0631)

D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D009676 - Noxae > D000963 - Antimetabolites

caryophyllene

C15H24 (204.1878)

A beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has S configuration while the remaining stereocentre has R configuration. It is the most commonly occurring form of beta-caryophyllene, occurring in many essential oils, particularly oil of cloves. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents β-Caryophyllene is a CB2 receptor agonist. β-Caryophyllene is a CB2 receptor agonist.

5-Hete

C20H32O3 (320.2351)

A HETE having a 5-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. A HETE having a (5S)-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds.

Levorphanol

C17H23NO (257.178)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics

Thioperamide

C15H24N4S (292.1722)

D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D002491 - Central Nervous System Agents > D000927 - Anticonvulsants Thioperamide (MR-12842) is a potent, orally available, brain penetrant and selective H3 receptor antagonist with a Ki of 4.3 nM for inhibition of [3H]histamine release. Thioperamide inhibits [3H]histamine synthesis with a Ki of 31 nM[1].

FA 20:3

C20H34O2 (306.2559)

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Cyclosin

C20H34O5 (354.2406)

G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02A - Uterotonics > G02AD - Prostaglandins D012102 - Reproductive Control Agents > D000019 - Abortifacient Agents D012102 - Reproductive Control Agents > D010120 - Oxytocics C78568 - Prostaglandin Analogue Dinoprost (Prostaglandin F2α) is an orally active, potent prostaglandin F (PGF) receptor (FP receptor) agonist. Dinoprost is a luteolytic hormone produced locally in the endometrial luminal epithelium and corpus luteum (CL). Dinoprost plays a key role in the onset and progression of labour[1][2].

Leukotriene E

C23H37NO5S (439.2392)

A leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an L-cystein-S-yl group at position 6 (6R).

CoA 20:4

C41H66N7O17P3S (1053.3449)

SPB 20:1;O2

C20H41NO2 (327.3137)

D004791 - Enzyme Inhibitors

ST 27:1;O2

C27H46O2 (402.3498)

D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D009676 - Noxae > D000963 - Antimetabolites

pcb 1

C12H9Cl (188.0393)

Angiotensin IV

C40H54N8O8 (774.4064)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Ammonium Chloride

ClH4N (53.0032)

Dough conditioner, dough strengthener, flavour enhancer, leavening agent, processing aid and yeast food B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05X - I.v. solution additives > B05XA - Electrolyte solutions G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BA - Acidifiers C78275 - Agent Affecting Blood or Body Fluid > C29730 - Electrolyte Replacement Agent

DL-Dithiothreitol

C4H10O2S2 (154.0122)

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Hbdde

C16H18O8 (338.1002)

Lithium

Li (7.016)

Same as: D08133 N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AN - Lithium

Amitrole

C2H4N4 (84.0436)

D004791 - Enzyme Inhibitors

3-Isobutyl-1-methylxanthine

C10H14N4O2 (222.1117)

D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors

Levonordefrin

C9H13NO3 (183.0895)

C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents Same as: D02388 Levonordefrin, a common alternative to levoepinephrine as a vasoconstrictor in dental local anesthetic preparations, is usually used in fivefold higher concentrations. Levonordefrin is generally considered equivalent to epinephrine[1].

Rilmenidine

C10H16N2O (180.1263)

C - Cardiovascular system > C02 - Antihypertensives > C02A - Antiadrenergic agents, centrally acting > C02AC - Imidazoline receptor agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Same as: D08482

For-Met-Leu-Phe-OH

C21H31N3O5S (437.1984)

N-Formyl-Met-Leu-Phe (fMLP; N-Formyl-MLF) is a chemotactic peptide and a specific ligand of N-formyl peptide receptor (FPR). N-Formyl-Met-Leu-Ph is reported to inhibit TNF-alpha secretion.

Hydrofol

C16H32O2 (256.2402)

COVID info from WikiPathways D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

AI3-00579

C10H10O2 (162.0681)

Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1].

NPI 031L

C15H10O5 (270.0528)

C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C1967 - Tyrosine Kinase Inhibitor C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors D020011 - Protective Agents > D016588 - Anticarcinogenic Agents C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent Genistein, a soy isoflavone, is a multiple tyrosine kinases (e.g., EGFR) inhibitor which acts as a chemotherapeutic agent against different types of cancer, mainly by altering apoptosis, the cell cycle, and angiogenesis and inhibiting metastasis. Genistein, a soy isoflavone, is a multiple tyrosine kinases (e.g., EGFR) inhibitor which acts as a chemotherapeutic agent against different types of cancer, mainly by altering apoptosis, the cell cycle, and angiogenesis and inhibiting metastasis.

Red oil

C18H34O2 (282.2559)

COVID info from WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Oleic acid (9-cis-Octadecenoic acid) is an abundant monounsaturated fatty acid[1]. Oleic acid is a Na+/K+ ATPase activator[2]. Oleic acid (9-cis-Octadecenoic acid) is an abundant monounsaturated fatty acid[1]. Oleic acid is a Na+/K+ ATPase activator[2].

Crodacid

C14H28O2 (228.2089)

Myristic acid is a saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. Myristic acid is a saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils.

CH3-NH2

CH5N (31.0422)

Scoparon

C11H10O4 (206.0579)

D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Scoparone is isolated from Artemisia capillaris Thunb., has anticoagulant, vasorelaxant antioxidant, anti-inflammatory activities[1]. Scoparone is isolated from Artemisia capillaris Thunb., has anticoagulant, vasorelaxant antioxidant, anti-inflammatory activities[1].

8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

C17H11NO7 (341.0535)

D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1]. Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1].

TMPEA

C11H17NO3 (211.1208)

D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens

23513-08-8

C19H30O4 (322.2144)

8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2]. 8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2].

Axsain

C18H27NO3 (305.1991)

M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AB - Capsaicin and similar agents C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local D003879 - Dermatologic Agents > D000982 - Antipruritics Capsaicin ((E)-Capsaicin), an active component of chili peppers, is a TRPV1 agonist. Capsaicin has pain relief, antioxidant, anti-inflammatory, neuroprotection and anti-cancer effects[1][2]. Capsaicin ((E)-Capsaicin), an active component of chili peppers, is a TRPV1 agonist. Capsaicin has pain relief, antioxidant, anti-inflammatory, neuroprotection and anti-cancer effects[1][2]. Capsaicinoid is a mixture of Capsaicin and Dihydrocapsaicin. Capsaicinoid is an capsaicin receptor (TRPV1) agonist[1][2]. Capsaicinoid is a mixture of Capsaicin and Dihydrocapsaicin. Capsaicinoid is an capsaicin receptor (TRPV1) agonist[1][2].

WLN: Z2R

C8H11N (121.0891)

D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs

Redskin

C4H5NS (99.0143)

D000074385 - Food Ingredients > D005503 - Food Additives > D005520 - Food Preservatives

teina

C8H10N4O2 (194.0804)

N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics > N06BC - Xanthine derivatives D018377 - Neurotransmitter Agents > D058905 - Purinergic Agents > D058914 - Purinergic Antagonists D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant D - Dermatologicals Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Hyndarin

C21H25NO4 (355.1783)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators Rotundine is an antagonist of dopamine D1, D2 and D3 receptors with IC50s of 166 nM, 1.4 μM and 3.3 μM, respectively. Rotundine is also an antagonist of 5-HT1A with an IC50 of 370 nM. Rotundine is an antagonist of dopamine D1, D2 and D3 receptors with IC50s of 166 nM, 1.4 μM and 3.3 μM, respectively. Rotundine is also an antagonist of 5-HT1A with an IC50 of 370 nM. Rotundine is an antagonist of dopamine D1, D2 and D3 receptors with IC50s of 166 nM, 1.4 μM and 3.3 μM, respectively. Rotundine is also an antagonist of 5-HT1A with an IC50 of 370 nM.

PARALDEHYDE

C6H12O3 (132.0786)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CC - Aldehydes and derivatives D002491 - Central Nervous System Agents > D000927 - Anticonvulsants

Anthracen

C14H10 (178.0782)

593-39-5

C18H34O2 (282.2559)

Petroselinic acid, a positional isomer of oleic acid, is isolated from the vegetable oil of Coriandrum sativum fruits. Petroselinic acid, a positional isomer of oleic acid, is isolated from the vegetable oil of Coriandrum sativum fruits.

20:3n-6

C20H34O2 (306.2559)

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Aribin

C12H10N2 (182.0844)

D009676 - Noxae > D009498 - Neurotoxins D009676 - Noxae > D009153 - Mutagens Harmane, a β-Carboline alkaloid (BCA), is a potent neurotoxin that causes severe action tremors and psychiatric manifestations. Harmane shows 1000-fold selectivity for I1-Imidazoline receptor (IC50=30 nM) over α2-adrenoceptor (IC50=18 μM). Harmane is also a potent and selective inhibitor of monoamine oxidase (MAO) (IC50s=0.5 and 5 μM for human MAO A/B, respectively). Harmane exhibits comutagenic effect[1][2][3][4]. Harmane, a β-Carboline alkaloid (BCA), is a potent neurotoxin that causes severe action tremors and psychiatric manifestations. Harmane shows 1000-fold selectivity for I1-Imidazoline receptor (IC50=30 nM) over α2-adrenoceptor (IC50=18 μM). Harmane is also a potent and selective inhibitor of monoamine oxidase (MAO) (IC50s=0.5 and 5 μM for human MAO A/B, respectively). Harmane exhibits comutagenic effect[1][2][3][4]. Harmane, a β-Carboline alkaloid (BCA), is a potent neurotoxin that causes severe action tremors and psychiatric manifestations. Harmane shows 1000-fold selectivity for I1-Imidazoline receptor (IC50=30 nM) over α2-adrenoceptor (IC50=18 μM). Harmane is also a potent and selective inhibitor of monoamine oxidase (MAO) (IC50s=0.5 and 5 μM for human MAO A/B, respectively). Harmane exhibits comutagenic effect[1][2][3][4].

Corynine

C21H26N2O3 (354.1943)

G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BE - Drugs used in erectile dysfunction C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D009184 - Mydriatics D000089162 - Genitourinary Agents > D064804 - Urological Agents Yohimbine is a potent and relatively nonselective alpha 2-adrenergic receptor (AR) antagonist, with IC50 of 0.6 μM. IC50 value: 0.6 uM [1] Target: alpha 2-adrenergic receptor in vitro: Yohimbine inhibits alpha2-receptor antagonist with Ki of 1.05 nM, 1.19 nM, and 1.19 nM for α2A, α2B, α2C, respectively. Yohimbine also inhibits 5-HT1B with Ki of 19.9 nM. Yohimbine acts to block the lowering of cAMP by alpha-2 adrenoceptor agonists. yohimbine actually causes a pronounced lowering of tyrosinase activity. [3] in vivo: Yohimbine is an antagonist at alpha2-noradrenaline receptors with putative panicogenic effects in human subjects, was administered to Swiss-Webster mice at doses of 0.5, 1.0, and 2.0 mg/kg. Yohimbine potentiates active defensive responses to threatening stimuli in Swiss-Webster mice.[2] Yohimbine is a potent and relatively nonselective alpha 2-adrenergic receptor (AR) antagonist, with IC50 of 0.6 μM. IC50 value: 0.6 uM [1] Target: alpha 2-adrenergic receptor in vitro: Yohimbine inhibits alpha2-receptor antagonist with Ki of 1.05 nM, 1.19 nM, and 1.19 nM for α2A, α2B, α2C, respectively. Yohimbine also inhibits 5-HT1B with Ki of 19.9 nM. Yohimbine acts to block the lowering of cAMP by alpha-2 adrenoceptor agonists. yohimbine actually causes a pronounced lowering of tyrosinase activity. [3] in vivo: Yohimbine is an antagonist at alpha2-noradrenaline receptors with putative panicogenic effects in human subjects, was administered to Swiss-Webster mice at doses of 0.5, 1.0, and 2.0 mg/kg. Yohimbine potentiates active defensive responses to threatening stimuli in Swiss-Webster mice.[2]

Ethapon

C2H3Cl3O (147.9249)

C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic 2,2,2-Trichloroethanol, the active form of Chloral hydrate, is an agonist for the nonclassical K2P channels TREK-1 (KCNK2) and TRAAK (KCNK4)[1]. 2,2,2-Trichloroethanol, the active form of Chloral hydrate, is an agonist for the nonclassical K2P channels TREK-1 (KCNK2) and TRAAK (KCNK4)[1].

24 25-Dihydroxy VD3

C27H44O3 (416.329)

24,25-Dihydroxyvitamin D (24R,25(OH)2D3) circulates in blood at concentrations about 1000 times higher than 1alpha,25(OH)2D3. 24-Hydroxylase is present in the proximal convoluted tubule cells of the kidney and in virtual all target cells of 1alpha,25(OH)2D3. Interestingly, 1alpha,25(OH)2D3 is a very strong inducer of 24-hydroxylase activity and 24R,25(OH)2D3 formationand is) also parathyroid hormone (PTH) regulates 24-hydroxylase activity but in a tissue specific manner, i.e. inhibitory in the kidney while a synergistic effect together with 1alpha,25(OH)2D3 is observed in osteoblasts. Generally, 24-hydroxylation has been considered the first step in the degradation pathway of 1alpha,25(OH)2D3 and 25-(OH)D3. However, through the past decades data have accumulated that 24R,25(OH)2D3 is not merely a degradation product but has effects on its own. Classic studies have demonstrated the significance of 24R,25(OH)2D3 for normal chicken egg hatchability and calcium and phosphorus homeostasis. More recently it became apparent that 24R,25(OH)2D3 also has distinct effects on cartilage in particular the resting zone cells. 24R,25(OH)2D3 stimulates osteocalcin synthesis in human osteoblasts. 24R,25(OH)2D3 plays a role in bone metabolism but that it acts in concert with 1alpha,25(OH)2D3 to obtain an optimal effect. (PMID: 11179746 ) [HMDB]

H-Dab.HBr

C4H10N2O2 (118.0742)

A 2,4-diaminobutyric acid that has S-configuration. 2,4-diaminobutyric acid, also known as L-2,4-diaminobutanoate or alpha,gamma-diaminobutyrate, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. 2,4-diaminobutyric acid is soluble (in water) and a moderately acidic compound (based on its pKa). 2,4-diaminobutyric acid can be synthesized from butyric acid. 2,4-diaminobutyric acid is also a parent compound for other transformation products, including but not limited to, N(4)-acetyl-L-2,4-diaminobutyric acid, (2S)-2-acetamido-4-aminobutanoic acid, and L-alpha-amino-gamma-oxalylaminobutyric acid. 2,4-diaminobutyric acid can be found in a number of food items such as caraway, chia, atlantic herring, and chayote, which makes 2,4-diaminobutyric acid a potential biomarker for the consumption of these food products. 2,4-diaminobutyric acid can be found primarily in blood and urine. Moreover, 2,4-diaminobutyric acid is found to be associated with alzheimers disease. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.

12(S)-HPETE

C20H32O4 (336.23)

D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents The (S)-enantiomer of 12-HPETE.

Monosodium Glutamate

C5H8NNaO4 (169.0351)

D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents L-Glutamic acid monosodium salt acts as an excitatory transmitter and an agonist at all subtypes of glutamate receptors (metabotropic, kainate, NMDA, and AMPA). (S)-Glutamic acid shows a direct activating effect on the release of DA from dopaminergic terminals. L-Glutamic acid monosodium salt is an excitatory amino acid neurotransmitter that acts as an agonist for all subtypes of glutamate receptors (metabolic rhodophylline, NMDA, and AMPA). L-Glutamic acid monosodium salt has an agonist effect on the release of DA from dopaminergic nerve endings. L-Glutamic acid monosodium salt can be used in the study of neurological diseases[1][2][3][4][5]. L-Glutamic acid monosodium salt acts as an excitatory transmitter and an agonist at all subtypes of glutamate receptors (metabotropic, kainate, NMDA, and AMPA). (S)-Glutamic acid shows a direct activating effect on the release of DA from dopaminergic terminals.

Glutamate monosodium salt

C5H8NNaO4 (169.0351)

D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents L-Glutamic acid monosodium salt acts as an excitatory transmitter and an agonist at all subtypes of glutamate receptors (metabotropic, kainate, NMDA, and AMPA). (S)-Glutamic acid shows a direct activating effect on the release of DA from dopaminergic terminals. L-Glutamic acid monosodium salt is an excitatory amino acid neurotransmitter that acts as an agonist for all subtypes of glutamate receptors (metabolic rhodophylline, NMDA, and AMPA). L-Glutamic acid monosodium salt has an agonist effect on the release of DA from dopaminergic nerve endings. L-Glutamic acid monosodium salt can be used in the study of neurological diseases[1][2][3][4][5]. L-Glutamic acid monosodium salt acts as an excitatory transmitter and an agonist at all subtypes of glutamate receptors (metabotropic, kainate, NMDA, and AMPA). (S)-Glutamic acid shows a direct activating effect on the release of DA from dopaminergic terminals.

Trillin

C33H52O8 (576.3662)

Diosgenin 3-O-beta-D-glucoside is a sterol 3-beta-D-glucoside having diosgenin as the sterol component. It has a role as a metabolite. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and a spiroketal. It is functionally related to a diosgenin. It derives from a hydride of a spirostan. Disogluside is a natural product found in Allium rotundum, Allium narcissiflorum, and other organisms with data available. C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent A sterol 3-beta-D-glucoside having diosgenin as the sterol component. Diosgenin glucoside, a saponin compound extracted from Trillium tschonoskii, provides neuroprotection by regulating microglial M1 polarization. Diosgenin glucoside protects against spinal cord injury by regulating autophagy and alleviating apoptosis [1][2]. Diosgenin glucoside, a saponin compound extracted from Trillium tschonoskii, provides neuroprotection by regulating microglial M1 polarization. Diosgenin glucoside protects against spinal cord injury by regulating autophagy and alleviating apoptosis [1][2].

Aristolochic_acid

C17H11NO7 (341.0535)

Aristolochic acid A is an aristolochic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. It has a role as a nephrotoxin, a carcinogenic agent, a mutagen, a toxin and a metabolite. It is a monocarboxylic acid, a C-nitro compound, a cyclic acetal, an organic heterotetracyclic compound, an aromatic ether and a member of aristolochic acids. Aristolochic acid is a natural product found in Thottea duchartrei, Aristolochia, and other organisms with data available. Aristolochic acids are a family of carcinogenic, mutagenic, and nephrotoxic compounds commonly found in the Aristolochiaceae family of plants, including Aristolochia and Asarum (wild ginger), which are commonly used in Chinese herbal medicine. Aristolochic acid I is the most abundant of the aristolochic acids and is found in almost all Aristolochia species. Aristolochic acids are often accompanied by aristolactams. See also: Aristolochia fangchi root (part of). An aristolochic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1]. Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1].

Quebrachitol

C7H14O6 (194.079)

L-Quebrachitol is a member of cyclohexanols. L-Quebrachitol is a natural product found in Croton cortesianus, Hippophae rhamnoides, and other organisms with data available. L-Quebrachitol is a natural product isolated from many plants, promotes osteoblastogenesis by uppregulation of BMP-2, runt-related transcription factor-2 (Runx2), MAPK (ERK, JNK, p38α), and Wnt/β-catenin signaling pathway[1]. L-Quebrachitol is a natural product isolated from many plants, promotes osteoblastogenesis by uppregulation of BMP-2, runt-related transcription factor-2 (Runx2), MAPK (ERK, JNK, p38α), and Wnt/β-catenin signaling pathway[1].

8-GINGEROL

C19H30O4 (322.2144)

(8)-Gingerol is a beta-hydroxy ketone, a member of phenols and a monomethoxybenzene. (8)-Gingerol is a natural product found in Zingiber officinale with data available. See also: Ginger (part of). 8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2]. 8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2].

Phytic_acid

C6H18O24P6 (659.8614)

Myo-inositol hexakisphosphate is a myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated. It has a role as an iron chelator, an antineoplastic agent, a signalling molecule, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a myo-inositol hexakisphosphate(12-). Phytic acid is under investigation in clinical trial NCT01000233 (Value of Oral Phytate (InsP6) in the Prevention of Progression of the Cardiovascular Calcifications). Myo-inositol hexakisphosphate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Phytic acid is a natural product found in Chloris gayana, Vachellia nilotica, and other organisms with data available. Myo-Inositol hexakisphosphate is a metabolite found in or produced by Saccharomyces cerevisiae. Complexing agent for removal of traces of heavy metal ions. It acts also as a hypocalcemic agent. C26170 - Protective Agent > C275 - Antioxidant

Petroselinic_acid

C18H34O2 (282.2559)

Petroselinic acid is the cis-isomer of octadec-6-enoic acid, a long-chain fatty acid. It has a role as a plant metabolite. It is a conjugate acid of a petroselinate. Petroselinic acid is a natural product found in Staphisagria macrosperma, Eleutherococcus sessiliflorus, and other organisms with data available. The cis-isomer of octadec-6-enoic acid, a long-chain fatty acid. Petroselinic acid, a positional isomer of oleic acid, is isolated from the vegetable oil of Coriandrum sativum fruits. Petroselinic acid, a positional isomer of oleic acid, is isolated from the vegetable oil of Coriandrum sativum fruits.

Homotaurine

C3H9NO3S (139.0303)

3-aminopropanesulfonic acid is an amino sulfonic acid that is the 3-amino derivative of propanesulfonic acid. It has a role as an algal metabolite, a nootropic agent, an anticonvulsant, a GABA agonist and an anti-inflammatory agent. It is a tautomer of a 3-aminopropanesulfonic acid zwitterion. D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists An amino sulfonic acid that is the 3-amino derivative of propanesulfonic acid. D002491 - Central Nervous System Agents > D000927 - Anticonvulsants C26170 - Protective Agent > C1509 - Neuroprotective Agent Tramiprosate (Homotaurine), an orally active and brain-penetrant natural amino acid found in various species of red marine algae. Tramiprosate binds to soluble Aβ and maintains Aβ in a non-fibrillar form. Tramiprosate is also a GABA analog and possess neuroprotection, anticonvulsion and antihypertension effects[1][2][3].

Picrotoxinin

C15H16O6 (292.0947)

Picrotoxinin is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid. Picrotoxinin is a natural product found in Picrodendron baccatum and Anamirta cocculus with data available. A picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018756 - GABA Antagonists Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1]. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1].

Mustardseed Oil

C4H5NS (99.0143)

An isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152degreeC, it is responsible for the pungent taste of mustard, horseradish, and wasabi. D000074385 - Food Ingredients > D005503 - Food Additives > D005520 - Food Preservatives

ANTHRACENE

C14H10 (178.0782)

Sodium fluoride

FNa (41.9882)

A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AA - Caries prophylactic agents A - Alimentary tract and metabolism > A12 - Mineral supplements > A12C - Other mineral supplements > A12CD - Fluoride D020011 - Protective Agents > D002327 - Cariostatic Agents > D005459 - Fluorides D001697 - Biomedical and Dental Materials

Tamsulosin

C20H28N2O5S (408.1719)

G - Genito urinary system and sex hormones > G04 - Urologicals > G04C - Drugs used in benign prostatic hypertrophy > G04CA - Alpha-adrenoreceptor antagonists C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D000089162 - Genitourinary Agents > D064804 - Urological Agents Tamsulosin ((R)-(-)-YM12617 free base) is an inhibitor of α1-adrenergic receptor. Tamsulosin is used for the research of prostatic hyperplasia. Tamsulosin attenuates abdominal aortic aneurysm growth in animal models[1].

Alprostadil

C20H34O5 (354.2406)

Prostaglandin E1. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=745-65-3 (retrieved 2024-07-09) (CAS RN: 745-65-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Prostaglandin E1 (Alprostadil) is a prostanoid receptor ligand, with Kis of 1.1 nM, 2.1 nM, 10 nM, 33 nM and 36 nM for mouse EP3, EP4, EP2, IP and EP1, respectively. Prostaglandin E1 induces vasodilation and inhibits platelet aggregation. Prostaglandin E1 can be used as a vasodilator for the research of peripheral vascular diseases[1][2][3].

Terbuthylazine

C9H16ClN5 (229.1094)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

oxymetazoline

C16H24N2O (260.1889)

R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AB - Sympathomimetics, combinations excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AA - Sympathomimetics, plain S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics > S01GA - Sympathomimetics used as decongestants D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D019141 - Respiratory System Agents > D014663 - Nasal Decongestants D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D - Dermatologicals

Dinoprost

C20H34O5 (354.2406)

G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02A - Uterotonics > G02AD - Prostaglandins D012102 - Reproductive Control Agents > D000019 - Abortifacient Agents D012102 - Reproductive Control Agents > D010120 - Oxytocics C78568 - Prostaglandin Analogue Dinoprost (Prostaglandin F2α) is an orally active, potent prostaglandin F (PGF) receptor (FP receptor) agonist. Dinoprost is a luteolytic hormone produced locally in the endometrial luminal epithelium and corpus luteum (CL). Dinoprost plays a key role in the onset and progression of labour[1][2].

mecamylamine

C11H21N (167.1674)

C - Cardiovascular system > C02 - Antihypertensives > C02B - Antiadrenergic agents, ganglion-blocking > C02BB - Secondary and tertiary amines D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D005730 - Ganglionic Blockers D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents

fluoride

F- (18.9984)

D020011 - Protective Agents > D002327 - Cariostatic Agents > D005459 - Fluorides D001697 - Biomedical and Dental Materials

Psilocybine

C12H17N2O4P (284.0926)

D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C47794 - Serotonin Agonist Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

DL-Glutamic acid

C5H9NO4 (147.0532)

D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids DL-Glutamic acid is the conjugate acid of Glutamic acid, which acts as a fundamental metabolite. Comparing with the second phase of polymorphs α and β L-Glutamic acid, DL-Glutamic acid presents better stability[1]. DL-Glutamic acid is the conjugate acid of Glutamic acid, which acts as a fundamental metabolite. Comparing with the second phase of polymorphs α and β L-Glutamic acid, DL-Glutamic acid presents better stability[1].

methoxyflurane

C3H4Cl2F2O (163.9607)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent N - Nervous system > N02 - Analgesics

Icomucret

C20H32O3 (320.2351)

An optically active form of 15-HETE having 15(S)-configuration.. C78283 - Agent Affecting Organs of Special Senses

SERTINDOLE

C24H26ClFN4O (440.1779)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AE - Indole derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist Sertindole (Lu 23-174) is an orally active 5-HT2A, 5-HT2C, dopamine D2, and αl-adrenergic receptors antagonist. Sertindole shows antipsychotic activity and anti-proliferative activity to multiple cancer cells[1][2][3].

guanabenz

C8H8Cl2N4 (230.0126)

C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents

methacholine

C8H18NO2+ (160.1337)

A quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis. D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010277 - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D008916 - Miotics D019141 - Respiratory System Agents > D016085 - Bronchoconstrictor Agents V - Various > V04 - Diagnostic agents

Triphosphoric acid

H5O10P3 (257.9096)

Potassium cation

K+ (38.9637)

Bradykinin

C50H73N15O11 (1059.5614)

A linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation. D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents COVID info from WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Bradykinin is an effective endothelium-dependent vasodilator that can lower blood pressure. Bradykinin can induce contraction of bronchial and intestinal non-vascular smooth muscle, increase vascular permeability, and participate in the mechanism of pain[1][2][3][4][5].

Magnesium Cation

Mg+2 (23.985)

UDP-alpha-D-Glucose

C15H24N2O17P2 (566.055)

The alpha-anomer of UDP-alpha-D-glucose. The alpha-anomer of UDP-alpha-D-glucose. It is used in nucleotide sugars metabolism. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

22R-hydroxycholesterol

C27H46O2 (402.3498)

An oxysterol that is the 22R-hydroxy derivative of cholesterol.

iodide

I- (126.9045)

COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Inositol 1-phosphate

C6H13O9P (260.0297)

2-(2-Aminoethyl)thiazole

C5H8N2S (128.0408)

D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists

Arachidonyl-CoA

C41H66N7O17P3S (1053.3449)

1D-myo-Inositol 3,4,5,6-tetrakisphosphate

C6H16O18P4 (499.9287)

A myo-inositol tetrakisphosphate having the four phosphate groups placed at the 3-, 4-, 5- and 6-positions.

D-Arabino-2-deoxyhexose

C6H12O5 (164.0685)

Thiamine triphosphate

C12H20N4O10P3S+ (505.0113)

D018977 - Micronutrients > D014815 - Vitamins

1D-Myo-inositol 3,4-bisphosphate

C6H14O12P2 (339.9961)

Bis(adenosine)-5-pentaphosphate

C20H29N10O22P5 (916.0146)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

Decamethrin

C22H19Br2NO3 (502.9732)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents > P03BA - Pyrethrines D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals Same as: D07785

CHLOROFORM

CHCl3 (117.9144)

N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AB - Halogenated hydrocarbons A one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines. D012997 - Solvents ATC code: N01AB02

1-Chloro-2,3-epoxypropane

C3H5ClO (92.0029)

Icosatrienoic acid

C20H34O2 (306.2559)

Naadp

C21H28N6O18P3+ (745.0673)

1,2-Benzpyrene

C20H12 (252.0939)

9-Phenanthrol

C14H10O (194.0732)

D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors

(±)-nicotine

C10H14N2 (162.1157)

An N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2.

N,N-Dimethylsphingosine

C20H41NO2 (327.3137)

A sphingoid that is sphingosine in which the two amino hydrogens are replaced by methyl groups. D004791 - Enzyme Inhibitors

Bay K-8644

C16H15F3N2O4 (356.0984)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

NPPB

C16H16N2O4 (300.111)

D006133 - Growth Substances > D043924 - Angiogenesis Modulating Agents D000970 - Antineoplastic Agents > D020533 - Angiogenesis Inhibitors D006133 - Growth Substances > D006131 - Growth Inhibitors

CNQX

C9H4N4O4 (232.0233)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists CNQX (FG9065) is a potent and competitive AMPA/kainate receptor antagonist with IC50s of 0.3 μM and 1.5 μM, respectively. CNQX is a competitive non-NMDA receptor antagonist[1]. CNQX blocks the expression of fear-potentiated startle in rats[5].

PCB 47

C12H6Cl4 (289.9224)

D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

Glycerophosphorylethanolamine

C5H14NO6P (215.0559)

Phorbol myristate acetate

C36H56O8 (616.3975)

D009676 - Noxae > D002273 - Carcinogens > D010703 - Phorbol Esters

Fluo-3

C36H30Cl2N2O13 (768.1125)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes

FPL64176

C22H21NO3 (347.1521)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

Antimycin

C13H14O5 (250.0841)