Gene Association: EDN1

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].

(+)-4,11-Eudesmadien-3-one

C15H22O (218.1671)

(+)-4,11-Eudesmadien-3-one is found in root vegetables. (+)-4,11-Eudesmadien-3-one is a constituent of Cyperus rotundus (nutgrass). alpha-Cyperone is a natural product found in Cyperus alopecuroides, Cyperus articulatus, and other organisms with data available. Constituent of Cyperus rotundus (nutgrass). (+)-4,11-Eudesmadien-3-one is found in root vegetables.

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].

(S)-3-Butyl-1(3H)-isobenzofuranone

C12H14O2 (190.0994)

Butylphthalide is a member of benzofurans. Butylphthalide has been used in trials studying the prevention of Restenosis. Butylphthalide is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. See also: Celery Seed (part of); Angelica sinensis root oil (part of). Potential nutriceutical. 3-Butyl-1(3H)-isobenzofuranone is found in many foods, some of which are dill, parsley, lovage, and wild celery. C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents 3-Butyl-1(3H)-isobenzofuranone is found in dill. Potential nutriceutical. D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D020011 - Protective Agents Butylphthalide (3-n-Butylphthalide) is an active molecule against cerebral ischemia. It was originally isolated from celery species and has been shown to be effective in stroke animal models. Butylphthalide (3-n-Butylphthalide) is an active molecule against cerebral ischemia. It was originally isolated from celery species and has been shown to be effective in stroke animal models.

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].

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].

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].

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

Narcissin

C28H32O16 (624.169)

Isorhamnetin-3-O-rutinoside is a disaccharide derivative, a glycosyloxyflavone, a monomethoxyflavone and a trihydroxyflavone. Narcissoside is a natural product found in Phoenix canariensis, Scolymus hispanicus, and other organisms with data available. See also: Ginkgo (part of); Calendula Officinalis Flower (part of). Acquisition and generation of the data is financially supported in part by CREST/JST. Narcissin (Narcissoside), a flavonol glycoside, exhibits evident scavenging activity against both authentic ONOO-?and SIN-1-derived ONOO- with IC50s?of 3.5 and 9.6 μM, respectively[1]. Narcissin (Narcissoside), a flavonol glycoside, exhibits evident scavenging activity against both authentic ONOO-?and SIN-1-derived ONOO- with IC50s?of 3.5 and 9.6 μM, respectively[1].

Sudan_IV

C24H20N4O (380.1637)

Sudan IV is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a bis(azo) compound, a member of naphthols and a member of azobenzenes. It is functionally related to a 2-naphthol. D004396 - Coloring Agents

Maslinic acid

C30H48O4 (472.3552)

Maslinic acid is a compound derived from dry olive-pomace oil (an olive skin wax) which is a byproduct of olive oil extraction. It is a member of the group of triterpenes known as oleananes.; Maslinic acid is a pentacyclic triterpene, found in the non-glyceride fraction of olive pomace oil (Olive pomace oil, also known as "orujo" olive oil, is a blend of refined-pomace oil and virgin olive oil, fit for human consumption). Pentacyclic triterpenes are natural compounds which are widely distributed in plants. These natural products have been demonstrated to possess anti-inflammatory properties. Triterpenoids have been reported to possess antioxidant properties, since they prevent lipid peroxidation and suppress superoxide anion generation. The triterpenes have a history of medicinal use in many Asian countries. Maslinic acid exhibits both pro- and anti-inflammatory properties depending on chemical structure and dose and may be useful in modulating the immune response; further studies are required to confirm the immunomodulatory behaviour of this triterpenoid, and characterise the mechanisms underlying the biphasic nature of some aspects of the inflammatory response. (PMID: 17292619) Maslinic acid is a pentacyclic triterpene, found in the non-glyceride fraction of olive pomace oil (Olive pomace oil, also known as "orujo" olive oil, is a blend of refined-pomace oil and virgin olive oil, fit for human consumption). Pentacyclic triterpenes are natural compounds which are widely distributed in plants. These natural products have been demonstrated to possess anti-inflammatory properties. Triterpenoids have been reported to possess antioxidant properties, since they prevent lipid peroxidation and suppress superoxide anion generation. The triterpenes have a history of medicinal use in many Asian countries. Maslinic acid exhibits both pro- and anti-inflammatory properties depending on chemical structure and dose and may be useful in modulating the immune response; further studies are required to confirm the immunomodulatory behaviour of this triterpenoid, and characterise the mechanisms underlying the biphasic nature of some aspects of the inflammatory response. (PMID: 17292619). Maslinic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 2 and 3 and a carboxy group at position 28 (the 2alpha,3beta stereoisomer). It is isolated from Olea europaea and Salvia canariensis and exhibits anti-inflammatory, antioxidant and antineoplastic activity. It has a role as an antioxidant, an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane. Maslinic acid is a natural product found in Chaenomeles speciosa, Salvia tomentosa, and other organisms with data available. See also: Centaurium erythraea whole (part of). A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 2 and 3 and a carboxy group at position 28 (the 2alpha,3beta stereoisomer). It is isolated from Olea europaea and Salvia canariensis and exhibits anti-inflammatory, antioxidant and antineoplastic activity. Maslinic acid can inhibit the DNA-binding activity of NF-κB p65 and abolish the phosphorylation of IκB-α, which is required for p65 activation. Maslinic acid can inhibit the DNA-binding activity of NF-κB p65 and abolish the phosphorylation of IκB-α, which is required for p65 activation.

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].

Senkyunolide

C12H16O2 (192.115)

Senkyunolide is a member of 2-benzofurans. Senkyunolide A is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. See also: Celery (part of); Scutellaria baicalensis Root (part of); Angelica acutiloba Root (part of) ... View More ... Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2]. Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2].

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].

Sinomenine

C19H23NO4 (329.1627)

Sinomenine is a morphinane alkaloid. Sinomenine is a natural product found in Sinomenium acutum, Stephania cephalantha, and other organisms with data available. Sinomenine is an alkaloid isolated from the root of Sinomenium acutum with immunomodulatory and potential anti-angiogenic and activities. Although the mechanism of action remains to be fully elucidated, sinomenine appears to inhibit endothelial proliferation mediated through basic fibroblast growth factor (bFGF), which may contribute to its anti-angiogenic effect. In Chinese medicine, this agent has a long track-record in treating arthritis, which is accounted by its ability to inhibit proliferation of synovial fibroblasts and lymphocytes. In addition, sinomenine has been shown to suppress expressions of genes involved in inflammation and apoptosis, such as interleukin-6, a pleiotropic inflammatory cytokine and JAK3 (Janus kinase 3), Daxx (death-associated protein 6), plus HSP27 (heat shock 27kDa protein 1), respectively. D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor C308 - Immunotherapeutic Agent > C2139 - Immunostimulant D018501 - Antirheumatic Agents Annotation level-1 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.366 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.360 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.362 Sinomenine, an alkaloid extracted from?Sinomenium acutum, is a blocker of the NF-κB activation[1]. Sinomenine also is an activator of μ-opioid receptor[2]. Sinomenine, an alkaloid extracted from?Sinomenium acutum, is a blocker of the NF-κB activation[1]. Sinomenine also is an activator of μ-opioid receptor[2]. Sinomenine, an alkaloid extracted from?Sinomenium acutum, is a blocker of the NF-κB activation[1]. Sinomenine also is an activator of μ-opioid receptor[2].

1,2,3-Trihydroxybenzene

C6H6O3 (126.0317)

1,2,3-trihydroxybenzene, also known as pyrogallic acid or 1,2,3-benzenetriol, is a member of the class of compounds known as 5-unsubstituted pyrrogallols. 5-unsubstituted pyrrogallols are pyrrogallols that are unsubstituted at th5-position of the benzene ring. 1,2,3-trihydroxybenzene is soluble (in water) and a very weakly acidic compound (based on its pKa). 1,2,3-trihydroxybenzene can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 1,2,3-trihydroxybenzene a potential biomarker for the consumption of these food products. 1,2,3-trihydroxybenzene can be found primarily in blood, feces, and urine. 1,2,3-trihydroxybenzene is an organic compound with the formula C6H3(OH)3. It is a white water-soluble solid although samples are typically brownish because of its sensitivity toward oxygen. It is one of three isomeric benzenetriols . Pyrogallic acid is an odorless white to gray solid. Sinks and mixes with water. (USCG, 1999) Pyrogallol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite. It is a phenolic donor and a benzenetriol. Pyrogallol is a natural product found in Gunnera perpensa, Nigella glandulifera, and other organisms with data available. A trihydroxybenzene or dihydroxy phenol that can be prepared by heating GALLIC ACID. See also: Stevia rebaudiuna Leaf (part of); Alchemilla monticola whole (part of); Agrimonia eupatoria flowering top (part of). 1,2,3-Trihydroxybenzene, or pyrogallol is a benzenetriol. It is a white crystalline powder and a powerful reducing agent. It was first prepared by Scheele 1786 by heating gallic acid. An alternate preparation is heating para-chlorophenoldisulphonic acid with potassium hydroxide. 1,2,3-Trihydroxybenzene has been found to be a metabolite of Aspergillus (https://www.tandfonline.com/doi/pdf/10.1080/00021369.1982.10865473). A benzenetriol carrying hydroxy groups at positions 1, 2 and 3. D020011 - Protective Agents > D000975 - Antioxidants Pyrogallol is a polyphenol compound, which has anti-fungal and anti-psoriatic properties. Pyrogallol is a reductant that is able to generate free radicals, in particular superoxide anions. Pyrogallol is a polyphenol compound, which has anti-fungal and anti-psoriatic properties. Pyrogallol is a reductant that is able to generate free radicals, in particular superoxide anions.

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].

Reserpine

C33H40N2O9 (608.2734)

Reserpine appears as white or cream to slightly yellow crystals or crystalline powder. Odorless with a bitter taste. (NTP, 1992) Reserpine is an alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. It has a role as an antihypertensive agent, a first generation antipsychotic, an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a plant metabolite. It is an alkaloid ester, a methyl ester and a yohimban alkaloid. It is functionally related to a reserpic acid. An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. Reserpine inhibits the uptake of norepinephrine into storage vesicles resulting in depletion of catecholamines and serotonin from central and peripheral axon terminals. It has been used as an antihypertensive and an antipsychotic as well as a research tool, but its adverse effects limit its clinical use. The FDA withdrew its approval for the use of all oral dosage form drug products containing more than 1 mg of reserpine. Reserpine is a Catecholamine-depleting Sympatholytic. The physiologic effect of reserpine is by means of Decreased Sympathetic Activity. Reserpine is an oral antihypertensive medication that acts through inhibitor of alpha-adrenergic transmission and was one of the first antihypertensive agents introduced into clinical practice. Despite widescale use for many years, reserpine has not been shown to cause clinically apparent liver injury. Reserpine is a natural product found in Rauvolfia yunnanensis, Alstonia constricta, and other organisms with data available. Reserpine is an alkaloid, derived from the roots of Rauwolfia serpentine and vomitoria, and an adrenergic uptake inhibitor with antihypertensive effects. Reserpine is lipid soluble and can penetrate blood-brain barrier. This agent binds and inhibits catecholamine pump on the storage vesicles in central and peripheral adrenergic neurons, thereby inhibiting the uptake of norepinephrine, dopamine serotonin into presynaptic storage vesicles. This results in catecholamines and serotonin lingering in the cytoplasm where they are destroyed by intraneuronal monoamine oxidase, thereby causing the depletion of catecholamine and serotonin stores in central and peripheral nerve terminals. Depletion results in a lack of active transmitter discharge from nerve endings upon nerve depolarization, and consequently leads to a decreased heart rate and decreased arterial blood pressure as well as sedative effects. An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. Reserpine inhibits the uptake of norepinephrine into storage vesicles resulting in depletion of catecholamines and serotonin from central and peripheral axon terminals. It has been used as an antihypertensive and an antipsychotic as well as a research tool, but its adverse effects limit its clinical use. An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. Reserpine inhibits the uptake of norepinephrine into storage vesicles resulting in depletion of catecholamines and serotonin from central and peripheral axon terminals. It has been used as an antihypertensive and an antipsychotic as well as a research tool, but its adverse effects limit its clinical use. See also: Hydroflumethiazide; reserpine (component of); Polythiazide; reserpine (component of); Chlorthalidone; reserpine (component of) ... View More ... An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. Reserpine inhibits the uptake of norepinephrine into storage vesicles resulting in depletion of catecholamines and serotonin from central and peripheral axon terminals. It has been used as an antihypertensive and an antipsychotic as well as a research tool, but its adverse effects limit its clinical use. [PubChem] C - Cardiovascular system > C02 - Antihypertensives > C02A - Antiadrenergic agents, centrally acting > C02AA - Rauwolfia alkaloids D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators C1744 - Multidrug Resistance Modulator CONFIDENCE standard compound; EAWAG_UCHEM_ID 2682 [Raw Data] CBA02_Reserpine_pos_30eV.txt [Raw Data] CBA02_Reserpine_pos_10eV.txt [Raw Data] CBA02_Reserpine_pos_20eV.txt [Raw Data] CBA02_Reserpine_pos_40eV.txt [Raw Data] CBA02_Reserpine_pos_50eV.txt Reserpine is an inhibitor of the vesicular monoamine transporter 2 (VMAT2). Reserpine is an inhibitor of the vesicular monoamine transporter 2 (VMAT2).

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.

Genipin

C23H34O15 (550.1898)

Genipin 1-beta-gentiobioside is a terpene glycoside. Genipin 1-gentiobioside is a natural product found in Gardenia jasminoides and Genipa americana with data available. Genipin 1-β-D-gentiobioside (Genipin 1-gentiobioside) is one of the most abundant and bioactive iridoid glycosides in Gardenia jasminoides Ellis, which possesses hepatoprotective, anti-inflammatory, antioxidant, and antithrombotic activities. Genipin 1-β-D-gentiobioside (Genipin 1-gentiobioside) is one of the most abundant and bioactive iridoid glycosides in Gardenia jasminoides Ellis, which possesses hepatoprotective, anti-inflammatory, antioxidant, and antithrombotic activities.

Trans-4-hydroxyproline

C5H9NO3 (131.0582)

Trans-4-hydroxy-L-proline is an optically active form of 4-hydroxyproline having L-trans-configuration. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is a tautomer of a trans-4-hydroxy-L-proline zwitterion. Hydroxyproline is a neutral heterocyclic protein amino acid. It is found in collagen and as such it is common in many gelatin products. Hydroxyproline is mostly used as a diagnostic marker of bone turnover and liver fibrosis. Therapeutically, hydroxyproline is being studied as an an experimental medicine but is approved in France as a combination topical gel product called Cicactive for small, superficial wounds. Hydroxyproline is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Hydroxyproline is a nonessential amino acid derivative formed during post-translational protein modification through hydroxylation of the amino acid proline by the enzyme prolyl hydroxylase which requires vitamin C as a co-factor. Hydroxyproline is a major component of the protein collagen and plays a key role in the stability of the collagen triple helix. It can be used as an indicator to determine the amount of collagen. Increased hydroxyproline levels in the urine and/or serum are normally associated with degradation of connective tissue. Vitamin C deficiency decreases the conversion of proline to hydroxyproline, which leads to reduced collagen stability. 4-Hydroxyproline (or hydroxyproline or Hyp) is a major component of the protein collagen. Hydroxyproline is produced by hydroxylation of the amino acid proline and is, therefore, a post-translationally modified amino acid. Hydroxyproline and proline play key roles for collagen stability. In particular, they permit the sharp twisting of the collagen helix. Hydroxyproline is found in few proteins other than collagen. The only other mammalian protein which includes hydroxyproline is elastin. For this reason, hydroxyproline content has been used as an indicator to determine collagen and/or gelatin amount in tissue or biological samples. Increased serum and urine levels of hydroxyproline have been found in Pagets disease Hydroxyproline (Hyp) content in biological fluids is used as a parameter of collagen catabolism, especially bone resorption or tissue degradation. Bedridden and elderly individuals show significantly elevated serum levels of hydroxyproline in comparison to normal, active individuals Elevated levels of urinary hydroxyproline are also indicative of muscle damage Increased reactive oxygen species (ROS) are also known to accelerate collagen degradation. Hydroxyproline levels increase in cases of depression and stress (A3486, A3487, A3488, A3489). See also: Hydroxyproline; niacinamide (component of); Hydroxyproline; octinoxate (component of) ... View More ... 4-Hydroxyproline (hydroxyproline or Hyp) is a major component of the protein collagen. Hydroxyproline is produced by hydroxylation of the amino acid proline and is, therefore, a post-translationally modified, non-essential amino acid. Hydroxyproline and proline play key roles in collagen stability. In particular, they permit the sharp twisting of the collagen helix. Hydroxyproline is found in few proteins other than collagen. The only other mammalian protein which includes hydroxyproline is elastin. For this reason, hydroxyproline content has been used as an indicator to determine collagen and/or gelatin amount in tissue or biological samples. Increased serum and urine levels of hydroxyproline have been found in Pagets disease (PMID: 436278). Hydroxyproline (Hyp) content in biological fluids is used as a parameter of collagen catabolism, especially bone resorption or tissue degradation. Bedridden and elderly individuals show significantly elevated serum levels of hydroxyproline in comparison to normal, active individuals (PMID: 10706420). Elevated levels of urinary hydroxyproline are also indicative of muscle damage (PMID: 21988268). Increased reactive oxygen species (ROS) are also known to accelerate collagen degradation. Hydroxyproline levels increase in cases of depression and stress (PMID: 21483218). 4-Hydroxyproline is found to be associated with Alzheimers disease, and also hydroxyprolinemia and iminoglycinuria which are both inborn errors of metabolism. 4-Hydroxyproline is also involved in metabolic disorders such as hyperprolinemia type I, hyperornithinemia with gyrate atrophy (HOGA), L-arginine:glycine amidinotransferase deficiency, creatine deficiency, and guanidinoacetate methyltransferase deficiency. A deficiency in ascorbic acid can result in impaired hydroxyproline formation (PubChem). trans-4-Hydroxy-L-proline is a biomarker for the consumption of processed meat. Constituent of proteins [DFC]. 4-hydroxyproline is a biomarker for the consumption of processed meat An optically active form of 4-hydroxyproline having L-trans-configuration. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals.

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].

Milrinone

C12H9N3O (211.0746)

Milrinone is a member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has a role as an EC 3.1.4.17 (3,5-cyclic-nucleotide phosphodiesterase) inhibitor, a platelet aggregation inhibitor, a vasodilator agent and a cardiotonic drug. It is a pyridone, a nitrile and a member of bipyridines. Heart failure is a multifactorial condition that affects roughly 1-2\\% of the adult population. Often the result of long-term myocardial ischemia, cardiomyopathy, or other cardiac insults, heart failure results from an inability of the heart to perfuse peripheral tissues with sufficient oxygen and metabolites, resulting in complex systemic pathologies. Heart failure is underpinned by numerous physiological changes, including alteration in β-adrenergic signalling and cyclic adenosine monophosphate (cAMP) production, which affects the hearts contractile function and cardiac output. Milrinone is a second-generation bipyridine phosphodiesterase (PDE) inhibitor created through chemical modification of [amrinone]. As a PDE-III inhibitor, milrinone results in increased cAMP levels and improves cardiac function and peripheral vasodilation in acute decongested heart failure. Milrinone was originally synthesized at the Sterling Winthrop Research Institute in the 1980s. It was approved by the FDA on December 31, 1987, and was marketed under the trademark PRIMACOR® by Sanofi-Aventis US before being discontinued. Milrinone is a Phosphodiesterase 3 Inhibitor. The mechanism of action of milrinone is as a Phosphodiesterase 3 Inhibitor. Milrinone is a cardiovascular bipyridine agent and phosphodiesterase (PDE) III inhibitor, with positive inotropic and vasodilator activities. Upon administration, milrinone selectively inhibits PDE-mediated degradation of cyclic adenosine monophosphate (cAMP) in the heart and vascular muscles, thereby increasing cAMP and activates protein kinase A (PKA). This leads to phosphorylation of calcium ion channels and improve myocardium contractile force. Milrinone also causes vasodilation in arteriolar and venous vascular smooth muscle. A positive inotropic cardiotonic agent with vasodilator properties. It inhibits cAMP phosphodiesterase type 3 activity in myocardium and vascular smooth muscle. Milrinone is a derivative of amrinone and has 20-30 times the inotropic potency of amrinone. See also: Milrinone Lactate (active moiety of). Milrinone is only found in individuals that have used or taken this drug. It is a positive inotropic cardiotonic agent with vasodilator properties. Milrinone inhibits erythrocyte phosphodiesterase, resulting in an increase in erythrocyte cAMP activity. Subsequently, the erythrocyte membrane becomes more resistant to deformity. Along with erythrocyte activity, Milrinone also decreases blood viscosity by reducing plasma fibrinogen concentrations and increasing fibrinolytic activity. It also inhibits cAMP phosphodiesterase activity in myocardium and vascular smooth muscle. Milrinone is a derivative of amrinone and has 20-30 times the ionotropic potency of amrinone. [PubChem] C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CE - Phosphodiesterase inhibitors D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors > D058987 - Phosphodiesterase 3 Inhibitors C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents KEIO_ID M037; [MS2] KO009062 KEIO_ID M037

Kaempferitrin

C27H30O14 (578.1635)

Kaempferol 3,7-di-O-alpha-L-rhamnoside is a glycosyloxyflavone that is kaempferol attached to alpha-L-rhamnopyranosyl residues at positions 3 and 7 respectively via glycosidic linkages. It has been isolated from the aerial parts of Vicia faba and Lotus edulis. It has a role as a bone density conservation agent, a hypoglycemic agent, an immunomodulator, an anti-inflammatory agent, an antineoplastic agent, a plant metabolite, an apoptosis inducer and an antidepressant. It is an alpha-L-rhamnoside, a monosaccharide derivative, a dihydroxyflavone, a glycosyloxyflavone and a polyphenol. It is functionally related to a kaempferol. Kaempferitrin is a natural product found in Ficus septica, Cleome amblyocarpa, and other organisms with data available. See also: Selenicereus grandiflorus stem (part of). A glycosyloxyflavone that is kaempferol attached to alpha-L-rhamnopyranosyl residues at positions 3 and 7 respectively via glycosidic linkages. It has been isolated from the aerial parts of Vicia faba and Lotus edulis. Kaempferitrin is found in linden. Kaempferitrin is a chemical compound. It can be isolated from the leaves of Hedyotis verticillata. Kaempferitrin is a natural flavonoid, possesses antinociceptive, anti-inflammatory, anti-diabetic, antitumoral and chemopreventive effects, and activates insulin signaling pathway. Kaempferitrin is a natural flavonoid, possesses antinociceptive, anti-inflammatory, anti-diabetic, antitumoral and chemopreventive effects, and activates insulin signaling pathway.

Rhynchophylline

C22H28N2O4 (384.2049)

Rhynchophylline is a member of indolizines. It has a role as a metabolite. Rhynchophylline is a natural product found in Uncaria tomentosa, Mitragyna inermis, and other organisms with data available. See also: Cats Claw (part of). A natural product found in Uncaria macrophylla. Annotation level-1 Rhyncholphylline is an alkaloid compound isolated from Uncaria rhynchophyllum. It has high biological activity and is widely used in anti-inflammatory, neuroprotective and other research. Rhyncholphylline is an alkaloid compound isolated from Uncaria rhynchophyllum. It has high biological activity and is widely used in anti-inflammatory, neuroprotective and other research.

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].

3-Butylidene-1(3H)-isobenzofuranone

C12H12O2 (188.0837)

(Z)-3-butylidenephthalide is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It is functionally related to a 2-benzofuran-1(3H)-one. Butylidenephthalide is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. (Z)-3-Butylidene-1(3H)-isobenzofuranone is found in herbs and spices. (Z)-3-Butylidene-1(3H)-isobenzofuranone is a constituent of Angelica glauca Flavouring ingredient. 3-Butylidene-1(3H)-isobenzofuranone is found in wild celery and lovage. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].

Fenofibrate

C20H21ClO4 (360.1128)

Fenofibrate is a chlorobenzophenone that is (4-chlorophenyl)(phenyl)methanone substituted by a [2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl]oxy group at position 1 on the phenyl ring. It has a role as an antilipemic drug, an environmental contaminant, a xenobiotic and a geroprotector. It is a chlorobenzophenone, a member of monochlorobenzenes, an aromatic ether and an isopropyl ester. It is functionally related to a benzophenone. Fenofibrate is a fibric acid derivative like [clofibrate] and [gemfibrozil]. Fenofibrate is used to treat primary hypercholesterolemia, mixed dyslipidemia, severe hypertriglyceridemia. Fenofibrate was granted FDA approval on 31 December 1993. Fenofibrate is a Peroxisome Proliferator Receptor alpha Agonist. The mechanism of action of fenofibrate is as a Peroxisome Proliferator-activated Receptor alpha Agonist. Fenofibrate is a fibric acid derivative used in the therapy of hypertriglyceridemia and dyslipidemia. Fenofibrate therapy is associated with mild and transient serum aminotransferase elevations and with rare instances of acute liver injury, which can be severe and prolonged and lead to significant hepatic fibrosis. Fenofibrate is a synthetic phenoxy-isobutyric acid derivate and prodrug with antihyperlipidemic activity. Fenofibrate is hydrolyzed in vivo to its active metabolite fenofibric acid that binds to and activates peroxisome proliferator activated receptor alpha (PPARalpha), resulting in the activation of lipoprotein lipase and reduction of the production of apoprotein C-III, an inhibitor of lipoprotein lipase activity. Increased lipolysis and a fall in plasma triglycerides, in turn, leads to the modification of the small, dense low density lipoporotein (LDL) particles into larger particles that are catabolized more rapidly due to a greater affinity for cholesterol receptors. In addition, activation of PPARalpha also increases the synthesis of apoproteins A-I, A-II, and high density lipoprotein (HDL)-cholesterol. Overall, fenofibrate reduces total cholesterol, LDL cholesterol, apolipoprotein B, total triglycerides and triglyceride rich lipoprotein (VLDL) while increasing HDL cholesterol. An antilipemic agent which reduces both cholesterol and triglycerides in the blood. An antilipemic agent which reduces both CHOLESTEROL and TRIGLYCERIDES in the blood. See also: Fenofibric Acid (has active moiety). Fenofibrate is only found in individuals that have used or taken this drug. It is an antilipemic agent which reduces both cholesterol and triglycerides in the blood. [PubChem]Fenofibrate exerts its therapeutic effects through activation of peroxisome proliferator activated receptor a (PPARa). This increases lipolysis and elimination of triglyceride-rich particles from plasma by activating lipoprotein lipase and reducing production of apoprotein C-III. The resulting fall in triglycerides produces an alteration in the size and composition of LDL from small, dense particles, to large buoyant particles. These larger particles have a greater affinity for cholesterol receptors and are catabolized rapidly. Fenofibrate is mainly used for primary hypercholesterolemia or mixed dyslipidemia. Fenofibrate may slow the progression of diabetic retinopathy and the need for invasive treatment such as laser therapy in patients with type 2 diabetes with pre-existing retinopathy.[11][12][13] It was initially indicated for diabetic retinopathy in patients with type 2 diabetes and diabetic retinopathy in Australia.[14] The large scale, international FIELD and ACCORD-Eye trials found that fenofibrate therapy reduced required laser treatment for diabetic retinopathy by 1.5\\% over 5 years, as well as reducing progression by 3.7\\% over 4 years. [11][12][13][15] Further studies looking at the role of fenofibrate in the progression of diabetic retinopathy as the primary outcome is warranted to understand its role in this condition. Although no statistically significant cardiovascular risk benefits were identified in these trials, benefits may accrue to add on therapy to patients with high triglyceride dyslipidaemia currently taking statin medications.[16][17] Fenofibrate appears to reduce the risk of below ankle amputations in patients with Type 2 diabetes without microvascular disease.[18] The FIELD study reported that fenofibrate at doses of 200 mg daily, reduced the risk for any amputation by 37\\% independent of glycaemic control, presence or absence of dyslipidaemia and its lipid-lowering mechanism of action.[18][19] However, the cohort of participants who underwent amputations were more likely to have had previous cardiovascular disease (e.g. angina, myocardial infarction), longer duration of diabetes and had baseline neuropathy.[18][19] Fenofibrate has an off-label use as an added therapy of high blood uric acid levels in people who have gout.[20] It is used in addition to diet to reduce elevated low-density lipoprotein cholesterol (LDL), total cholesterol, triglycerides (TG), and apolipoprotein B (apo B), and to increase high-density lipoprotein cholesterol (HDL) in adults with primary hypercholesterolemia or mixed dyslipidemia. Fenofibrate is a selective PPARα agonist with an EC50 of 30 μM. Fenofibrate also inhibits human cytochrome P450 isoforms, with IC50s of 0.2, 0.7, 9.7, 4.8 and 142.1 μM for CYP2C19, CYP2B6, CYP2C9, CYP2C8, and CYP3A4, respectively.

Digoxin

C41H64O14 (780.4296)

Digoxin appears as clear to white crystals or white crystalline powder. Odorless. Used as a cardiotonic drug. (EPA, 1998) Digoxin is a cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. It has a role as an epitope, an anti-arrhythmia drug, a cardiotonic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a cardenolide glycoside and a steroid saponin. It is a conjugate acid of a digoxin(1-). Digoxin is one of the oldest cardiovascular medications used today. It is a common agent used to manage atrial fibrillation and the symptoms of heart failure. Digoxin is classified as a cardiac glycoside and was initially approved by the FDA in 1954. This drug originates from the foxglove plant, also known as the Digitalis plant, studied by William Withering, an English physician and botanist in the 1780s. Prior to this, a Welsh family, historically referred to as the Physicians of Myddvai, formulated drugs from this plant. They were one of the first to prescribe cardiac glycosides, according to ancient literature dating as early as the 1250s. Digoxin is a Cardiac Glycoside. Digoxin is a natural product found in Digitalis obscura, Digitalis parviflora, and other organisms with data available. Digoxin is a cardiac glycoside. Digoxin inhibits the sodium potassium adenosine triphosphatase (ATPase) pump, thereby increasing intracellular calcium and enhancing cardiac contractility. This agent also acts directly on the atrioventricular node to suppress conduction, thereby slowing conduction velocity. Apparently due to its effects on intracellular calcium concentrations, digoxin induces apoptosis of tumor cells via a pathway involving mitochondrial cytochrome c and caspases 8 and 3. (NCI04) Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) Digoxin is a cardiotonic glycoside obtained mainly from Digitalis lanata; It consists of three sugars and the aglycone digoxigenin. Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mos... Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) -- Pubchem; Digoxin is a cardiotonic glycoside obtained mainly from Digitalis lanata; It consists of three sugars and the aglycone digoxigenin. Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. -- Wikipedia; Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mostly yellow and green color) called xanthopsia. Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) -- Pubchem; A cardiotonic glycoside obtained mainly from Digitalis lanata; Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. -- Wikipedia; Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mostly yellow and green color) called xanthopsia. [HMDB] A cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. C - Cardiovascular system > C01 - Cardiac therapy > C01A - Cardiac glycosides > C01AA - Digitalis glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D004071 - Digitalis Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product > C823 - Saponin C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents C1907 - Drug, Natural Product D004791 - Enzyme Inhibitors Digoxin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=20830-75-5 (retrieved 2024-10-11) (CAS RN: 20830-75-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

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.

Nookatone

C15H22O (218.1671)

Nootkatone is a natural organic compound and is the most important and expensive aromatic of grapefruit. It is a sesquiterpene and a ketone. Nootkatone was previously thought to be one of the main chemical components of the smell and flavour of grapefruits. In its solid form it is usually found as crystals. As a liquid, it is viscous and yellow. Nootkatone is typically extracted from grapefruit, but can also be manufactured with genetically modified organisms, or through the chemical or biochemical oxidation of valencene. It is also found in Alaska yellow cedar trees and vetiver grass. (+)-nootkatone is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a plant metabolite, a fragrance and an insect repellent. It is a sesquiterpenoid, an enone and a carbobicyclic compound. Nootkatone is a natural product found in Teucrium asiaticum, Teucrium oxylepis, and other organisms with data available. Constituent of grapefruit oil and juice. Flavouring ingredient. Nootkatone is found in many foods, some of which are citrus, sweet orange, lime, and lemon. Nootkatone is an organic compound, a sesquiterpenoid, which means that it is a C15 derivative that also contains an oxygen-containing functional group (a ketone). It is the most valuable aroma compound of grapefruit.[2] Nootkatone was originally isolated from the wood of the Alaskan yellow cedar, Cupressus nootkatensis. The species name, nootkatensis, is derived from the language of the Nuu-Chah-Nulth people of Canada (formerly referred to as the Nootka people).[3] Nootkatone, a neuroprotective agent from Vitis vinifera, has antioxidant and anti-inflammatory effects[1]. Nootkatone improves cognitive impairment in lipopolysaccharide-induced mouse model of Alzheimer's disease[2]. Nootkatone, a neuroprotective agent from Vitis vinifera, has antioxidant and anti-inflammatory effects[1]. Nootkatone improves cognitive impairment in lipopolysaccharide-induced mouse model of Alzheimer's disease[2].

Isosakuranetin

C16H14O5 (286.0841)

4-methoxy-5,7-dihydroxyflavanone is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4 (the 2S stereoisomer). It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a member of 4-methoxyflavanones and a (2S)-flavan-4-one. It is functionally related to a (S)-naringenin. Isosakuranetin is a natural product found in Ageratina altissima, Chromolaena odorata, and other organisms with data available. Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia. Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia.

Alisol

C30H48O4 (472.3552)

Alisol B is a triterpenoid. Alisol B is a natural product found in Alisma, Alisma plantago-aquatica, and other organisms with data available. Alisol B is a potentially novel therapeutic compound for bone disorders by targeting the differentiation of osteoclasts as well as their functions. IC50 Value: Target: In vitro: The in vitro cultured human renal tubular epithelial HK-2 cells were intervened with 5 ng/mL transforming growth factor-beta (TGF-beta), 0.1 micromol C3a, and 0.1 micromol C3a + 10 micromol alisol B, respectively. Exogenous C3a could induce renal tubular EMT. Alisol B was capable of suppressing C3a induced EMT [1]. Alisol-B strongly inhibited RANKL-induced osteoclast formation when added during the early stage of cultures, suggesting that alisol-B acts on osteoclast precursors to inhibit RANKL/RANK signaling. Among the RANK signaling pathways, alisol-B inhibited the phosphorylation of JNK, which are upregulated in response to RANKL in bone marrow macrophages, alisol-B also inhibited RANKL-induced expression of NFATc1 and c-Fos, which are key transcription factors for osteoclastogenesis. In addition, alisol-B suppressed the pit-forming activity and disrupted the actin ring formation of mature osteoclasts [2]. Alisol B induced calcium mobilization from internal stores, leading to autophagy through the activation of the CaMKK-AMPK-mammalian target of rapamycin pathway. Moreover, the disruption of calcium homeostasis induces endoplasmic reticulum stress and unfolded protein responses in alisol B-treated cells, leading to apoptotic cell death. Finally, by computational virtual docking analysis and biochemical assays, it was showed that the molecular target of alisol B is the sarcoplasmic/endoplasmic reticulum Ca(2+) ATPase [3]. In vivo: Alisol B is a potentially novel therapeutic compound for bone disorders by targeting the differentiation of osteoclasts as well as their functions. IC50 Value: Target: In vitro: The in vitro cultured human renal tubular epithelial HK-2 cells were intervened with 5 ng/mL transforming growth factor-beta (TGF-beta), 0.1 micromol C3a, and 0.1 micromol C3a + 10 micromol alisol B, respectively. Exogenous C3a could induce renal tubular EMT. Alisol B was capable of suppressing C3a induced EMT [1]. Alisol-B strongly inhibited RANKL-induced osteoclast formation when added during the early stage of cultures, suggesting that alisol-B acts on osteoclast precursors to inhibit RANKL/RANK signaling. Among the RANK signaling pathways, alisol-B inhibited the phosphorylation of JNK, which are upregulated in response to RANKL in bone marrow macrophages, alisol-B also inhibited RANKL-induced expression of NFATc1 and c-Fos, which are key transcription factors for osteoclastogenesis. In addition, alisol-B suppressed the pit-forming activity and disrupted the actin ring formation of mature osteoclasts [2]. Alisol B induced calcium mobilization from internal stores, leading to autophagy through the activation of the CaMKK-AMPK-mammalian target of rapamycin pathway. Moreover, the disruption of calcium homeostasis induces endoplasmic reticulum stress and unfolded protein responses in alisol B-treated cells, leading to apoptotic cell death. Finally, by computational virtual docking analysis and biochemical assays, it was showed that the molecular target of alisol B is the sarcoplasmic/endoplasmic reticulum Ca(2+) ATPase [3]. In vivo:

Ajmalicine

C21H24N2O3 (352.1787)

Ajmalicine is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a vasodilator agent. It is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of an ajmalicine(1+). Ajmalicine is a natural product found in Crossosoma bigelovii, Rauvolfia yunnanensis, and other organisms with data available. A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents INTERNAL_ID 2326; CONFIDENCE Reference Standard (Level 1) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2326 [Raw Data] CB001_Ajmalicine_pos_40eV_CB000004.txt [Raw Data] CB001_Ajmalicine_pos_10eV_CB000004.txt [Raw Data] CB001_Ajmalicine_pos_50eV_CB000004.txt [Raw Data] CB001_Ajmalicine_pos_20eV_CB000004.txt [Raw Data] CB001_Ajmalicine_pos_30eV_CB000004.txt Ajmalicine (Raubasine) is a potent adrenolytic agent which preferentially blocks α1-adrenoceptor. Ajmalicine is an reversible but non-competitive nicotine receptor full inhibitor, with an IC50 of 72.3 μM. Ajmalicine also can be used as anti-hypertensive, and serpentine, with sedative activity[1][2]. Ajmalicine (Raubasine) is a potent adrenolytic agent which preferentially blocks α1-adrenoceptor. Ajmalicine is an reversible but non-competitive nicotine receptor full inhibitor, with an IC50 of 72.3 μM. Ajmalicine also can be used as anti-hypertensive, and serpentine, with sedative activity[1][2]. Ajmalicine (Raubasine) is a potent adrenolytic agent which preferentially blocks α1-adrenoceptor. Ajmalicine is an reversible but non-competitive nicotine receptor full inhibitor, with an IC50 of 72.3 μM. Ajmalicine also can be used as anti-hypertensive, and serpentine, with sedative activity[1][2].

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].

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.

Cirsilineol

C18H16O7 (344.0896)

Cirsilineol, also known as 4,5-dihydroxy-3,6,7-trimethoxy-flavone or anisomelin, 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, cirsilineol is considered to be a flavonoid lipid molecule. Cirsilineol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cirsilineol can be found in a number of food items such as common thyme, tarragon, common sage, and hyssop, which makes cirsilineol a potential biomarker for the consumption of these food products. Cirsilineol is a bioactive flavone isolated from Artemisia and from Teucrium gnaphalodes . Cirsilineol is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3 and hydroxy groups at positions 5 and 4 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone. Cirsilineol is a natural product found in Thymus herba-barona, Salvia tomentosa, and other organisms with data available. See also: Tangerine peel (part of).

Capsanthin

C40H56O3 (584.4229)

Capsanthin is found in green vegetables. Capsanthin is a constituent of paprika (Capsicum annuum) and asparagus (Asparagus officinalis). Potential nutriceutical.Paprika oleoresin (also known as paprika extract) is an oil soluble extract from the fruits of Capsicum Annum Linn or Capsicum Frutescens(Indian red chillies), and is primarily used as a colouring and/or flavouring in food products. It is composed of capsaicin, the main flavouring compound giving pungency in higher concentrations, and capsanthin and capsorubin, the main colouring compounds (among other carotenoids) Capsanthin is a carotenone. It has a role as a plant metabolite. Capsanthin is a natural product found in Capsicum annuum, Lilium lancifolium, and Gallus gallus with data available. See also: Red Pepper (part of). Constituent of paprika (Capsicum annuum) and asparagus (Asparagus officinalis). Potential nutriceutical D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

Gnetol

C14H12O4 (244.0736)

Gnetol is a natural product found in Gnetum edule, Gnetum hainanense, and other organisms with data available. Gnetol is a phenolic compound isolated from the root of Gnetum montanum . Gnetol potently inhibits COX-1 (IC50 of 0.78 μM) and HDAC. Gnetol is a potent tyrosinase inhibitor with an IC50 of 4.5 μM for murine tyrosinase and suppresses melanin biosynthesis. Gnetol has antioxidant, antiproliferative, anticancer and hepatoprotective activity. Gnetol also possesses concentration-dependent α-Amylase, α-glucosidase, and adipogenesis activities[1][2][3]. Gnetol. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=86361-55-9 (retrieved 2024-12-11) (CAS RN: 86361-55-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

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).

Biotin

C10H16N2O3S (244.0882)

Biotin (also known as vitamin B7 or vitamin H) is one of the B vitamins.[1][2][3] It is involved in a wide range of metabolic processes, both in humans and in other organisms, primarily related to the utilization of fats, carbohydrates, and amino acids.[4] The name biotin, borrowed from the German Biotin, derives from the Ancient Greek word βίοτος (bíotos; 'life') and the suffix "-in" (a suffix used in chemistry usually to indicate 'forming').[5] Biotin appears as a white, needle-like crystalline solid.[6] Biotin is an organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. It has a role as a prosthetic group, a coenzyme, a nutraceutical, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a cofactor and a fundamental metabolite. It is a member of biotins and a vitamin B7. It is a conjugate acid of a biotinate. A water-soluble, enzyme co-factor present in minute amounts in every living cell. It occurs mainly bound to proteins or polypeptides and is abundant in liver, kidney, pancreas, yeast, and milk. Biotin is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Biotin is a natural product found in Lysinibacillus sphaericus, Aspergillus nidulans, and other organisms with data available. Biotin is hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-pentanoic acid. Growth factor present in minute amounts in every living cell. It occurs mainly bound to proteins or polypeptides and is abundant in liver, kidney, pancreas, yeast, and milk. The biotin content of cancerous tissue is higher than that of normal tissue. Biotin is an enzyme co-factor present in minute amounts in every living cell. Biotin is also known as vitamin H or B7 or coenzyme R. It occurs mainly bound to proteins or polypeptides and is abundant in liver, kidney, pancreas, yeast, and milk. Biotin has been recognized as an essential nutrient. Our biotin requirement is fulfilled in part through diet, through endogenous reutilization of biotin and perhaps through capture of biotin generated in the intestinal flora. The utilization of biotin for covalent attachment to carboxylases and its reutilization through the release of carboxylase biotin after proteolytic degradation constitutes the biotin cycle. Biotin deficiency is associated with neurological manifestations, skin rash, hair loss and metabolic disturbances that are thought to relate to the various carboxylase deficiencies (metabolic ketoacidosis with lactic acidosis). It has also been suggested that biotin deficiency is associated with protein malnutrition, and that marginal biotin deficiency in pregnant women may be teratogenic. Biotin acts as a carboxyl carrier in carboxylation reactions. There are four biotin-dependent carboxylases in mammals: those of propionyl-CoA (PCC), 3-methylcrotonyl-CoA (MCC), pyruvate (PC) and acetyl-CoA carboxylases (isoforms ACC-1 and ACC-2). All but ACC-2 are mitochondrial enzymes. The biotin moiety is covalently bound to the epsilon amino group of a Lysine residue in each of these carboxylases in a domain 60-80 amino acids long. The domain is structurally similar among carboxylases from bacteria to mammals. There are four biotin-dependent carboxylases in mammals: those of propionyl-CoA (PCC), 3-methylcrotonyl-CoA (MCC), pyruvate (PC) and acetyl-CoA carboxylases (isoforms ACC-1 and ACC-2). All but ACC-2 are mitochondrial enzymes. The biotin moiety is covalently bound to the epsilon amino group of a Lys residue in each of these carboxylases in a domain 60-80 amino acids long. The domain is structurally similar among carboxylases from bacteria to mammals. Evidence is emerging that biotin participates in processes other than classical carboxylation reactions. Specifically, novel roles for biotin in cell signaling, gene expression, and chromatin structure have been identified in recent years. Human cells accumulate biotin by using both the sodium-dependent multivitamin transporter and monocarboxylate transporter 1. These transporters and other biotin-binding proteins partition biotin to compartments involved in biotin signaling: cytoplasm, mitochondria, and nuclei. The activity of cell signals such as biotinyl-AMP, Sp1 and Sp3, nuclear factor (NF)-kappaB, and receptor tyrosine kinases depends on biotin supply. Consistent with a role for biotin and its catabolites in ... Biotin is an enzyme co-factor present in minute amounts in every living cell. Biotin is also known as coenzyme R and vitamin H or B7. It occurs mainly bound to proteins or polypeptides and is abundant in liver, kidney, pancreas, yeast, and milk. Biotin has been recognized as an essential nutrient. Humans fulfill their biotin requirement through their diet through endogenous reutilization of biotin and perhaps through the capture of biotin generated in the intestinal flora. The utilization of biotin for covalent attachment to carboxylases and its reutilization through the release of carboxylase biotin after proteolytic degradation constitutes the biotin cycle. Biotin deficiency is associated with neurological manifestations, skin rash, hair loss, and metabolic disturbances that are thought to relate to the various carboxylase deficiencies (metabolic ketoacidosis with lactic acidosis). It has also been suggested that biotin deficiency is associated with protein malnutrition, and that marginal biotin deficiency in pregnant women may be teratogenic. Biotin acts as a carboxyl carrier in carboxylation reactions. There are four biotin-dependent carboxylases in mammals: those of propionyl-CoA (PCC), 3-methylcrotonyl-CoA (MCC), pyruvate (PC), and acetyl-CoA carboxylases (isoforms ACC-1 and ACC-2). All but ACC-2 are mitochondrial enzymes. The biotin moiety is covalently bound to the epsilon amino group of a lysine residue in each of these carboxylases in a domain 60-80 amino acids long. The domain is structurally similar among carboxylases from bacteria to mammals. Evidence is emerging that biotin participates in processes other than classical carboxylation reactions. Specifically, novel roles for biotin in cell signalling, gene expression, and chromatin structure have been identified in recent years. Human cells accumulate biotin by using both the sodium-dependent multivitamin transporter and monocarboxylate transporter 1. These transporters and other biotin-binding proteins partition biotin to compartments involved in biotin signalling: cytoplasm, mitochondria, and nuclei. The activity of cell signals such as biotinyl-AMP, Sp1 and Sp3, nuclear factor (NF)-kappaB, and receptor tyrosine kinases depends on biotin supply. Consistent with a role for biotin and its catabolites in modulating these cell signals, greater than 2000 biotin-dependent genes have been identified in various human tissues. Many biotin-dependent gene products play roles in signal transduction and localize to the cell nucleus, consistent with a role for biotin in cell signalling. Posttranscriptional events related to ribosomal activity and protein folding may further contribute to the effects of biotin on gene expression. Finally, research has shown that biotinidase and holocarboxylase synthetase mediate covalent binding of biotin to histones (DNA-binding proteins), affecting chromatin structure; at least seven biotinylation sites have been identified in human histones. Biotinylation of histones appears to play a role in cell proliferation, gene silencing, and the cellular response to DNA repair. Roles for biotin in cell signalling and chromatin structure are consistent with the notion that biotin has a unique significance in cell biology (PMID: 15992684, 16011464). Present in many foods; particularly rich sources include yeast, eggs, liver, certain fish (e.g. mackerel, salmon, sardines), soybeans, cauliflower and cow peas. Dietary supplement. Isolated from various higher plant sources, e.g. sweet corn seedlings and radish leaves An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. [Raw Data] CB004_Biotin_pos_50eV_CB000006.txt [Raw Data] CB004_Biotin_pos_30eV_CB000006.txt [Raw Data] CB004_Biotin_pos_40eV_CB000006.txt [Raw Data] CB004_Biotin_pos_20eV_CB000006.txt [Raw Data] CB004_Biotin_pos_10eV_CB000006.txt [Raw Data] CB004_Biotin_neg_10eV_000006.txt [Raw Data] CB004_Biotin_neg_20eV_000006.txt Biosynthesis Biotin, synthesized in plants, is essential to plant growth and development.[22] Bacteria also synthesize biotin,[23] and it is thought that bacteria resident in the large intestine may synthesize biotin that is absorbed and utilized by the host organism.[18] Biosynthesis starts from two precursors, alanine and pimeloyl-CoA. These form 7-keto-8-aminopelargonic acid (KAPA). KAPA is transported from plant peroxisomes to mitochondria where it is converted to 7,8-diaminopelargonic acid (DAPA) with the help of the enzyme, BioA. The enzyme dethiobiotin synthetase catalyzes the formation of the ureido ring via a DAPA carbamate activated with ATP, creating dethiobiotin with the help of the enzyme, BioD, which is then converted into biotin which is catalyzed by BioB.[24] The last step is catalyzed by biotin synthase, a radical SAM enzyme. The sulfur is donated by an unusual [2Fe-2S] ferredoxin.[25] Depending on the species of bacteria, Biotin can be synthesized via multiple pathways.[24] Biotin (Vitamin B7) is a water-soluble B vitamin and serves as a coenzyme for five carboxylases in humans, involved in the synthesis of fatty acids, isoleucine, and valine, and in gluconeogenesis. Biotin is necessary for cell growth, the production of fatty acids, and the metabolism of fats and amino acids[1][2][3]. Biotin, vitamin B7 and serves as a coenzyme for five carboxylases in humans, involved in the synthesis of fatty acids, isoleucine, and valine, and in gluconeogenesis. Biotin is necessary for cell growth, the production of fatty acids, and the metabolism of fats and amino acids[1][2][3]. Biotin (Vitamin B7) is a water-soluble B vitamin and serves as a coenzyme for five carboxylases in humans, involved in the synthesis of fatty acids, isoleucine, and valine, and in gluconeogenesis. Biotin is necessary for cell growth, the production of fatty acids, and the metabolism of fats and amino acids[1][2][3].

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].

Lobeline

C22H27NO2 (337.2042)

(-)-lobeline is an optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position. It has a role as a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid, a tertiary amine and an aromatic ketone. Lobeline is a natural product found in Lobelia sessilifolia, Lobelia inflata, and other organisms with data available. An alkaloid that has actions similar to NICOTINE on nicotinic cholinergic receptors but is less potent. It has been proposed for a variety of therapeutic uses including in respiratory disorders, peripheral vascular disorders, insomnia, and smoking cessation. D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D005731 - Ganglionic Stimulants C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist > C73579 - Nicotinic Agonist D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists D019141 - Respiratory System Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 0.733 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.728

Tricrocin

C38H54O19 (814.3259)

Tricrocin is a water soluble crocetin glycoside, a carotenoid pigment of saffron (Crocus sativus L.) that has been used as a spice for flavoring and coloring food preparations, and in Chinese traditional medicine as an anodyne or tranquilizer. Saffron is now used worldwide in folk medicine and is reputed to be useful in treating various human disorders such as heart and blood disorders. Stroke and heart attack are involved in reputed folkloric uses of saffron. Saffron is orally administrated as a decoction. Saffron extract exerts a protective effect on renal ischemia reperfusion induced oxidative damage in rats. (PMID: 17215084). Crocetin esters present in saffron stigmas and in Gardenia jasminoides Ellis fruit are the compounds responsible for their color. (PMID: 16448211). Beta-D-gentiobiosyl beta-D-glucosyl crocetin is a diester resulting from the formal condensation of the carboxylic acid group of beta-D-gentiobiosyl crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a beta-D-glucoside and a diester. Crocetin gentiobiosylglucosyl ester is a natural product found in Gardenia jasminoides and Crocus sativus with data available. Isolated from saffron (Crocus sativus) Crocin II is isolated from the fruit of Gardenia jasminoides with antioxidant, anticancer, and antidepressant activity. Crocin II inhibits NO production with an IC50 value of 31.1 μM. Crocin II suppresses the expressions of protein and m-RNA of iNOS and COX-2[1]. Crocin II is isolated from the fruit of Gardenia jasminoides with antioxidant, anticancer, and antidepressant activity. Crocin II inhibits NO production with an IC50 value of 31.1 μM. Crocin II suppresses the expressions of protein and m-RNA of iNOS and COX-2[1].

4-Hydroxy-3-methoxybenzenemethanol

C8H10O3 (154.063)

4-Hydroxy-3-methoxybenzenemethanol, also known as 4-hydroxy-3-methoxybenzyl alcohol or 3-methoxy-4-hydroxybenzyl alcohol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-Hydroxy-3-methoxybenzenemethanol is a drug. 4-Hydroxy-3-methoxybenzenemethanol is a sweet, anise, and balsam tasting compound. 4-hydroxy-3-methoxybenzenemethanol has been detected, but not quantified, in fruits and herbs and spices. This could make 4-hydroxy-3-methoxybenzenemethanol a potential biomarker for the consumption of these foods. Vanillyl alcohol is a monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has a role as a plant metabolite. It is a member of guaiacols and a member of benzyl alcohols. Vanillyl alcohol has been used in trials studying the treatment of Smoking. Vanillyl alcohol is a natural product found in Artemisia rutifolia, Euglena gracilis, and other organisms with data available. Constituent of Capsicum subspecies; flavouring ingredient. 4-Hydroxy-3-methoxybenzenemethanol is found in herbs and spices and fruits. A monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. Vanillyl alcohol (p-(Hydroxymethyl)guaiacol), derived from vanillin, is a phenolic alcohol and is used as a flavoring agent in foods and beverages[1]. Vanillyl alcohol (p-(Hydroxymethyl)guaiacol), derived from vanillin, is a phenolic alcohol and is used as a flavoring agent in foods and beverages[1].

Amyrin

C30H50O (426.3861)

Beta-amyrin is a pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most commonly occurring triterpenoids in higher plants. It has a role as a plant metabolite and an Aspergillus metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane. beta-Amyrin is a natural product found in Ficus pertusa, Ficus septica, and other organisms with data available. See also: Calendula Officinalis Flower (part of); Viburnum opulus bark (part of); Centaurium erythraea whole (part of). A pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most commonly occurring triterpenoids in higher plants. β-Amyrin, an ingredient of Celastrus hindsii, blocks amyloid β (Aβ)-induced long-term potentiation (LTP) impairment. β-amyrin is a promising candidate of treatment for AD[1]. β-Amyrin, an ingredient of Celastrus hindsii, blocks amyloid β (Aβ)-induced long-term potentiation (LTP) impairment. β-amyrin is a promising candidate of treatment for AD[1].

Cyperotundone

C15H22O (218.1671)

Cyperotundone is a sesquiterpenoid. 4,10,11,11-Tetramethyltricyclo[5.3.1.0^{1,5}]undec-4-en-3-one is a natural product found in Cyperus with data available.

Okanin

C15H12O6 (288.0634)

Okanin is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2, 3, and 4 respectively. It has a role as a plant metabolite. It is a member of chalcones and a benzenetriol. It is functionally related to a trans-chalcone. Okanin is a natural product found in Acacia implexa, Acacia concurrens, and other organisms with data available. A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2, 3, and 4 respectively. Okanin, effective constituent of the flower tea Coreopsis tinctoria, attenuates LPS-induced microglial activation through inhibition of the TLR4/NF-κB signaling pathways[1]. Okanin, effective constituent of the flower tea Coreopsis tinctoria, attenuates LPS-induced microglial activation through inhibition of the TLR4/NF-κB signaling pathways[1].

Pelargonic acid

C9H18O2 (158.1307)

Nonanoic acid is a C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. It has a role as an antifeedant, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a nonanoate. It derives from a hydride of a nonane. Nonanoic acid is a natural product found in Staphisagria macrosperma, Rhododendron mucronulatum, and other organisms with data available. Nonanoic Acid is a naturally-occurring saturated fatty acid with nine carbon atoms. The ammonium salt form of nonanoic acid is used as an herbicide. It works by stripping the waxy cuticle of the plant, causing cell disruption, cell leakage, and death by desiccation. Nonanoic acid is a metabolite found in or produced by Saccharomyces cerevisiae. Pelargonic acid, or nonanoic acid, is a fatty acid which occurs naturally as esters is the oil of pelargonium. Synthetic esters, such as methyl nonanoate, are used as flavorings. Pelargonic acid is an organic compound composed of a nine-carbon chain terminating in a carboxylic acid. It is an oily liquid with an unpleasant, rancid odor. It is nearly insoluble in water, but well soluble in chloroform and ether. The derivative 4-nonanoylmorpholine is an ingredient in some pepper sprays. A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. Nonanoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=112-05-0 (retrieved 2024-07-01) (CAS RN: 112-05-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1]. Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1].

Cinnamtannin A2

C60H50O24 (1154.2692)

Cinnamtannin A2 is a proanthocyanidin isolated from Cinnamomum cassia. It has a role as a plant metabolite. Cinnamtannin A2 is a natural product found in Cinnamomum iners, Cinnamomum aromaticum, and other organisms with data available. Isolated from Cinnamomum cassia (Chinese cinnamon). Cinnamtannin A2 is found in many foods, some of which are cocoa bean, chinese cinnamon, chocolate, and herbs and spices. Cinnamtannin A2 is found in chinese cinnamon. Cinnamtannin A2 is isolated from Cinnamomum cassia (Chinese cinnamon). A proanthocyanidin isolated from Cinnamomum cassia.

Creatinine

C4H7N3O (113.0589)

Creatinine or creatine anhydride, is a breakdown product of creatine phosphate in muscle. The loss of water molecule from creatine results in the formation of creatinine. Creatinine is transferred to the kidneys by blood plasma, whereupon it is eliminated from the body by glomerular filtration and partial tubular excretion. Creatinine is usually produced at a fairly constant rate by the body. Measuring serum creatinine is a simple test and it is the most commonly used indicator of renal function. A rise in blood creatinine levels is observed only with marked damage to functioning nephrons; therefore this test is not suitable for detecting early kidney disease. The typical reference range for women is considered about 45-90 umol/l, for men 60-110 umol/l. Creatine and creatinine are metabolized in the kidneys, muscle, liver and pancreas. [HMDB]. Creatinine is a biomarker for the consumption of meat. Creatinine is found in many foods, some of which are canada blueberry, other bread, french plantain, and grape. Creatinine, or creatine anhydride, is a breakdown product of creatine phosphate in muscle. The loss of a water molecule from creatine results in the formation of creatinine. Creatinine is transferred to the kidneys by blood plasma, whereupon it is eliminated from the body by glomerular filtration and partial tubular excretion. Creatinine is usually produced at a fairly constant rate by the body. Measuring serum creatinine is a simple test and it is the most commonly used indicator of renal function. A rise in blood creatinine levels is observed only with marked damage to functioning nephrons. Therefore, this test is not suitable for detecting early kidney disease. The typical reference range for women is considered about 45-90 µmol/L; for men 60-110 µmol/L. Creatine and creatinine are metabolized in the kidneys, muscle, liver, and pancreas. Creatinine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=60-27-5 (retrieved 2024-07-01) (CAS RN: 60-27-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles.

2-Pyrocatechuic acid

C7H6O4 (154.0266)

2-Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma (PMID 16351159), and is normally found with increased levels after consumption of many nutrients and drugs, i.e.: cranberry juice (PMID 14733499), aspirin ingestion. (PMID 3342084) It has been found associated with idiopathic oro-facial pain due to stress (oxidative stress might enhance the production of free radicals); it has been suggested that OH radicals are responsible for the production of many systemic and local tissue injury diseases which may initially manifest as pain syndrome, and 2-Pyrocatechuic acid is a biological marker for the detection and quantification of OH radicals, and patients had significantly increased circulating levels of 2-Pyrocatechuic acid after aspirin ingestion than control subjects. (PMID 7748148). D064449 - Sequestering Agents > D002614 - Chelating Agents > D007502 - Iron Chelating Agents Occurs in Gentiana lutea (yellow gentian) Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion. Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion.

Serotonin

C10H12N2O (176.095)

Serotonin or 5-hydroxytryptamine (5-HT) is a molecule that belongs to the class of compounds known as indoleamines. An indoleamine consists of an indole ring that bears an amino group or an alkyl amino group attached to the indole ring. Serotonin has an aminoethyl at position 2 and a hydroxyl group at position 5 of the indole ring. Serotonin exists in all living organisms, ranging from bacteria to plants to humans. In mammals, serotonin functions as a monoamine neurotransmitter, a biochemical messenger and regulator. It is synthesized from the essential amino acid L-Tryptophan. Approximately 90\\\\% of the human bodys total serotonin is located in the enterochromaffin cells in the GI tract, where it regulates intestinal movements. About 8\\\\% is found in platelets and 1–2\\\\% in the CNS. Serotonin in the nervous system acts as a local transmitter at synapses, and as a paracrine or hormonal modulator of circuits upon diffusion, allowing a wide variety of "state-dependent" behavioral responses to different stimuli. Serotonin is widely distributed in the nervous system of vertebrates and invertebrates and some of its behavioral effects have been preserved along evolution. Such is the case of aggressive behavior and rhythmic motor patterns, including those responsible for feeding. In vertebrates, which display a wider and much more sophisticated behavioral repertoire, serotonin also modulates sleep, the arousal state, sexual behavior, and others. Deficiencies of the serotonergic system causes disorders such as depression, obsessive-compulsive disorder, phobias, posttraumatic stress disorder, epilepsy, and generalized anxiety disorder. Serotonin has three different modes of action in the nervous system: as transmitter, acting locally at synaptic boutons; upon diffusion at a distance from its release sites, producing paracrine (also called volume) effects, and by circulating in the blood stream, producing hormonal effects. The three modes can affect a single neuronal circuit. (PMID: 16047543). Serotonin is also a microbial metabolite that can be found in the feces and urine of mammals. Urinary serotonin is produced by Candida, Streptococcus, Escherichia, and Enterococcus (PMID: 24621061). In plants, serotonin was first found and reported in a legume called Mucuna pruriens. The greatest concentration of serotonin in plants has been found in walnuts and hickory. In pineapples, banana, kiwi fruit, plums and tomatoes the concentration of serotonin is around 3 to 30 mg/kg. Isolated from bananas and other fruitsand is also from cotton (Gossypium hirsutum) [DFC]. Serotonin is found in many foods, some of which are common pea, eggplant, swiss chard, and dill. Serotonin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=50-67-9 (retrieved 2024-07-01) (CAS RN: 50-67-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

2,3-Diaminopropionic acid

C3H8N2O2 (104.0586)

2,3-Diaminopropionic acid, also known as L-2,3-diaminopropanoate or Dpr, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. 2,3-Diaminopropionic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,3-Diaminopropionic acid (2,3-diaminopropionate) is a non-proteinogenic amino acid found in certain secondary metabolites, including zwittermicin A and tuberactinomycin.2,3-Diaminopropionate is formed by the pyridoxal phosphate (PLP) mediated amination of serine. 2,3-Diaminopropionic acid exists in all living organisms, ranging from bacteria to humans. 2,3-Diaminopropionic acid is a metabolite of b-oxalyl-L-a,b-diaminopropionic acid a neurotoxic amino acid (ODAP). (PMID 5774501) COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Desaminotyrosine

C9H10O3 (166.063)

Desaminotyrosine, also known as 4-hydroxyphenylpropionic acid, is a normal constituent of human urine. It is a product of tyrosine metabolism; its concentration in urine increases in patients with gastrointestinal diseases. Desaminotyrosine is a major phenolic acid breakdown product of proanthocyanidin metabolism (PMID:15315398). Urinary desaminotyrosine is produced by Clostridium sporogenes and C. botulinum (PMID:29168502). Desaminotyrosine is also found in Acinetobacter, Bacteroides, Bifidobacteria, Bifidobacterium, Clostridium, Enterococcus, Escherichia, Eubacterium, Klebsiella, Lactobacillus, Pseudomonas, and Staphylococcus (PMID:29168502, 28393285, 19961416). Desaminotyrosine is a phenolic acid metabolite formed by the gut microflora detected after the consumption of whole grain. A normal constituent of human urine. A product of tyrosine metabolism; concentration in urine increases in patients with gastrointestinal diseases. (Dictionary of Organic Compounds) May also result from phenolic acid metabolism by colonic bacteria. (PMID 15315398) [HMDB]. Phloretic acid is found in many foods, some of which are arrowroot, olive, avocado, and peanut. Desaminotyrosine is a microbially associated metabolite protecting from influenza through augmentation of type I interferon signaling. Desaminotyrosine is a microbially associated metabolite protecting from influenza through augmentation of type I interferon signaling.

Tetrahydrobiopterin

C9H15N5O3 (241.1175)

Tetrahydrobiopterin (CAS: 17528-72-2), also known as BH4, is an essential cofactor in the synthesis of neurotransmitters and nitric oxide (PMID: 16946131). In fact, it is used by all three human nitric-oxide synthases (NOS) eNOS, nNOS, and iNOS as well as the enzyme glyceryl-ether monooxygenase. It is also essential in the conversion of phenylalanine into tyrosine by the enzyme phenylalanine-4-hydroxylase; the conversion of tyrosine into L-dopa by the enzyme tyrosine hydroxylase; and the conversion of tryptophan into 5-hydroxytryptophan via tryptophan hydroxylase. Specifically, tetrahydrobiopterin is a cofactor for tryptophan 5-hydroxylase 1, tyrosine 3-monooxygenase, and phenylalanine hydroxylase, all of which are essential for the formation of the neurotransmitters dopamine, noradrenaline, and adrenaline. Tetrahydrobiopterin has been proposed to be involved in the promotion of neurotransmitter release in the brain and the regulation of human melanogenesis. A defect in BH4 production and/or a defect in the enzyme dihydropteridine reductase (DHPR) causes phenylketonuria type IV, as well as dopa-responsive dystonias. BH4 is also implicated in Parkinsons disease, Alzheimers disease, and depression. Tetrahydrobiopterin is present in probably every cell or tissue of higher animals. On the other hand, most bacteria, fungi and plants do not synthesize tetrahydrobiopterin (Wikipedia). A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AX - Various alimentary tract and metabolism products C26170 - Protective Agent > C275 - Antioxidant Tetrahydrobiopterin ((Rac)-Sapropterin) is a cofactor of the aromatic amino acid hydroxylases enzymes and also acts as an essential cofactor for all nitric oxide synthase (NOS) isoforms.

Aldosterone

C21H28O5 (360.1937)

Aldosterone is a steroid hormone produced by the adrenal cortex in the adrenal gland to regulate sodium and potassium balance in the blood. Specifically it regulates electrolyte and water balance by increasing the renal retention of sodium and the excretion of potassium. It is synthesized from cholesterol by aldosterone synthase, which is absent in other sections of the adrenal gland. It is the sole endogenous member of the class of mineralocorticoids. Aldosterone increases the permeability of the apical (luminal) membrane of the kidneys collecting ducts to potassium and sodium and activates their basolateral Na+/K+ pumps, stimulating ATP hydrolysis, reabsorbing sodium (Na+) ions and water into the blood, and excreting potassium (K+) ions into the urine. [HMDB] Aldosterone is a steroid hormone produced by the adrenal cortex in the adrenal gland to regulate sodium and potassium balance in the blood. Specifically, it regulates electrolyte and water balance by increasing the renal retention of sodium and the excretion of potassium. It is synthesized from cholesterol by aldosterone synthase, which is absent in other sections of the adrenal gland. It is the sole endogenous member of the class of mineralocorticoids. Aldosterone increases the permeability of the apical (luminal) membrane of the kidneys collecting ducts to potassium and sodium and activates their basolateral Na+/K+ pumps, stimulating ATP hydrolysis, reabsorbing sodium (Na+) ions and water into the blood, and excreting potassium (K+) ions into the urine. H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AA - Mineralocorticoids CONFIDENCE Reference Standard (Level 1); NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones CONFIDENCE standard compound; INTERNAL_ID 2819 COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Norepinephrine

C8H11NO3 (169.0739)

Norepinephrine is the precursor of epinephrine that is secreted by the adrenal medulla and is a widespread central and autonomic neurotransmitter. Norepinephrine is the principal transmitter of most postganglionic sympathetic fibers and of the diffuse projection system in the brain arising from the locus ceruleus. It is also found in plants and is used pharmacologically as a sympathomimetic. Norepinephrine is elevated in the urine of people who consume bananas. Norepinephrine is also a microbial metabolite; urinary noradrenaline is produced by Escherichia, Bacillus, and Saccharomyces (PMID: 24621061). Norepinephrine is found in alcoholic beverages, banana peels and pulp (Musa paradisiaca), red plum fruit (Prunus domestica), orange pulp (Citrus sinensis), potato tubers (Solanum tuberosum), and whole purslane (Portulaca oleracea). P. oleracea is the richest of these sources. Norepinephrine has also been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). Present in banana peel and pulp (Musa paradisiaca), red plum fruit (Prunus domestica), orange pulp (Citrus sinensis), potato tubers (Solanum tuberosum) and whole purslane (Portulaca oleracea). P. oleracea is the richest of these sources. xi-Norepinephrine is found in many foods, some of which are potato, green vegetables, alcoholic beverages, and fruits.

Captopril

C9H15NO3S (217.0773)

Captopril is a potent, competitive inhibitor of angiotensin-converting enzyme (ACE), the enzyme responsible for the conversion of angiotensin I (ATI) to angiotensin II (ATII). ATII regulates blood pressure and is a key component of the renin-angiotensin-aldosterone system (RAAS). Captopril may be used in the treatment of hypertension. C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09A - Ace inhibitors, plain > C09AA - Ace inhibitors, plain D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C783 - Protease Inhibitor > C247 - ACE Inhibitor D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

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).

L-Threoneopterin

C9H11N5O4 (253.0811)

L-Threoneopterin is a catabolic product of GTP. It is synthesized by macrophages upon stimulation by interferon-gamma. It is used as a marker of HIV infection. It belongs to the chemical group known as pterins. Neopterin is a pteridine derivative present in body fluids; elevated levels result from immune system activation, malignant disease, allograft rejection, and viral infections (From Stedman, 26th ed). Neopterin also serves as a precursor in the biosynthesis of biopterin. Neopterin is a catabolic product of GTP. It is synthesised by macrophages upon stimulation with interferon-gamma. It is used as a marker of HIV infection. It belongs to the chemical group known as pterins.A pteridine derivative present in body fluids; elevated levels result from immune system activation, malignant disease, allograft rejection, and viral infections. (From Stedman, 26th ed) Neopterin also serves as a precursor in the biosynthesis of biopterin. [HMDB] Neopterin (D-(+)-Neopterin), a catabolic product of guanosine triphosphate (GTM), serves as a marker of cellular immune system activation.

ST 24:4;O5

C24H34O5 (402.2406)

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 Same as: D01693

L-Arginine

C6H14N4O2 (174.1117)

Arginine (Arg), also known as L-argninine, belongs to the class of organic compounds known as L-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. 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-asparagine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Arginine is found in all organisms ranging from bacteria to plants to animals. Arginine is an essential amino acid that is physiologically active in the L-form. It is classified as a charged, basic, aliphatic amino acid. Arginine is considered to be a basic amino acid as it has a strongly basic guanidinium group. With a pKa of 12.48, the guanidinium group is positively charged in neutral, acidic, and even most basic environments. Because of the conjugation between the double bond and the nitrogen lone pairs, the positive charge is delocalized. This group is able to form multiple H-bonds. In mammals, arginine is formally classified as a semi-essential or conditionally essential amino acid, depending on the developmental stage and health status of the individual. Infants are unable to effectively synthesize arginine, making it nutritionally essential for infants. Adults, however, are able to synthesize arginine in the urea cycle. L-Arginine is an amino acid that has numerous functions in the body. It helps dispose of ammonia, is used to make compounds such as nitric oxide, creatine, L-glutamate, and L-proline, and it can be converted into glucose and glycogen if needed. Arginine also plays an important role in cell division, immunity and wound healing. Arginine is the immediate precursor of nitric oxide (NO), an important signaling molecule which can act as a second messenger, as well as an intercellular messenger which regulates vasodilation, and also has functions in the immune systems reaction to infection. Nitric oxide is made via the enzyme nitric oxide synthase (PMID 10690324). Arginine is also a precursor for several important nitrogen-containing compounds including urea, ornithine, and agmatine. Arginine is necessary for the synthesis of creatine and can be used for the synthesis of polyamines (mainly through ornithine and to a lesser degree through agmatine, citrulline, and glutamate.) The presence of asymmetric dimethylarginine (ADMA) in serum or plasma, a close relative of argninine, inhibits the nitric oxide synthase reaction. ADMA is considered a marker for vascular disease, just as L-arginine is considered a sign of a healthy endothelium. In large doses, L-arginine also stimulates the release of the hormones growth hormone and prolactin. Arginine is a known inducer of mTOR (mammalian target of rapamycin) and is responsible for inducing protein synthesis through the mTOR pathway. mTOR inhibition by rapamycin partially reduces arginine-induced protein synthesis (PMID: 20841502). Catabolic disease states such as sepsis, injury, and cancer cause an increase in arginine utilization, which can exceed normal body production, leading to arginine depletion. Arginine also activates AMP kinase (AMPK) which then stimulates skeletal muscle fatty acid oxidation and muscle glucose uptake, thereby increasing insulin secretion by pancreatic beta-cells (PMID: 21311355). Arginine is found in plant and animal proteins, such as dairy products, meat, poultry, fish, and nuts. The ratio of L-arginine to lysine is also important: soy and other plant proteins have more L-arginine than animal sources of protein. [Spectral] L-Arginine (exact mass = 174.11168) and L-Histidine (exact mass = 155.06948) 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-Arginine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=74-79-3 (retrieved 2024-06-29) (CAS RN: 74-79-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Arginine ((S)-(+)-Arginine) is the substrate for the endothelial nitric oxide synthase (eNOS) to generate NO. L-Arginine is transported into vascular smooth muscle cells by the cationic amino acid transporter family of proteins where it is metabolized to nitric oxide (NO), polyamines, or L-proline[1][2]. L-Arginine ((S)-(+)-Arginine) is the substrate for the endothelial nitric oxide synthase (eNOS) to generate NO. L-Arginine is transported into vascular smooth muscle cells by the cationic amino acid transporter family of proteins where it is metabolized to nitric oxide (NO), polyamines, or L-proline[1][2].

Homocysteine

C4H9NO2S (135.0354)

A high level of blood serum homocysteine is a powerful risk factor for cardiovascular disease. Unfortunately, one study which attempted to decrease the risk by lowering homocysteine was not fruitful. This study was conducted on nearly 5000 Norwegian heart attack survivors who already had severe, late-stage heart disease. No study has yet been conducted in a preventive capacity on subjects who are in a relatively good state of health.; Elevated levels of homocysteine have been linked to increased fractures in elderly persons. The high level of homocysteine will auto-oxidize and react with reactive oxygen intermediates and damage endothelial cells and has a higher risk to form a thrombus. Homocysteine does not affect bone density. Instead, it appears that homocysteine affects collagen by interfering with the cross-linking between the collagen fibers and the tissues they reinforce. Whereas the HOPE-2 trial showed a reduction in stroke incidence, in those with stroke there is a high rate of hip fractures in the affected side. A trial with 2 homocysteine-lowering vitamins (folate and B12) in people with prior stroke, there was an 80\\\\\\% reduction in fractures, mainly hip, after 2 years. Interestingly, also here, bone density (and the number of falls) were identical in the vitamin and the placebo groups.; Homocysteine is a sulfur-containing amino acid that arises during methionine metabolism. Although its concentration in plasma is only about 10 micromolar (uM), even moderate hyperhomocysteinemia is associated with increased incidence of cardiovascular disease and Alzheimers disease. Elevations in plasma homocysteine are commonly found as a result of vitamin deficiencies, polymorphisms of enzymes of methionine metabolism, and renal disease. Pyridoxal, folic acid, riboflavin, and Vitamin B(12) are all required for methionine metabolism, and deficiency of each of these vitamins result in elevated plasma homocysteine. A polymorphism of methylenetetrahydrofolate reductase (C677T), which is quite common in most populations with a homozygosity rate of 10-15 \\\\\\%, is associated with moderate hyperhomocysteinemia, especially in the context of marginal folate intake. Plasma homocysteine is inversely related to plasma creatinine in patients with renal disease. This is due to an impairment in homocysteine removal in renal disease. The role of these factors, and of modifiable lifestyle factors, in affecting methionine metabolism and in determining plasma homocysteine levels is discussed. Homocysteine is an independent cardiovascular disease (CVD) risk factor modifiable by nutrition and possibly exercise. Homocysteine was first identified as an important biological compound in 1932 and linked with human disease in 1962 when elevated urinary homocysteine levels were found in children with mental retardation. This condition, called homocysteinuria, was later associated with premature occlusive CVD, even in children. These observations led to research investigating the relationship of elevated homocysteine levels and CVD in a wide variety of populations including middle age and elderly men and women with and without traditional risk factors for CVD. (PMID 17136938, 15630149); Homocysteine is an amino acid with the formula HSCH2CH2CH(NH2)CO2H. It is a homologue of the amino acid cysteine, differing by an additional methylene (-CH2-) group. It is biosynthesized from methionine by the removal of its terminal C? methyl group. Homocysteine can be recycled into methionine or converted into cysteine with the aid of B-vitamins.; Studies reported in 2006 have shown that giving vitamins [folic acid, B6 and B12] to reduce homocysteine levels may not quickly offer benefit, however a significant 25\\\\\\% reduction in stroke was found in the HOPE-2 study even in patients mostly with existing serious arterial decline although the overall death rate was not significantly changed by the intervention in the trial. Clearly, reducing homocysteine does not quickly repair existing... Homocysteine (CAS: 454-29-5) is a sulfur-containing amino acid that arises during methionine metabolism. Although its concentration in plasma is only about 10 micromolar (uM), even moderate hyperhomocysteinemia is associated with an increased incidence of cardiovascular disease and Alzheimers disease. Elevations in plasma homocysteine are commonly found as a result of vitamin deficiencies, polymorphisms of enzymes of methionine metabolism, and renal disease. It has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). Pyridoxal, folic acid, riboflavin, and vitamin B(12) are all required for methionine metabolism, and deficiency of each of these vitamins result in elevated plasma homocysteine. A polymorphism of methylenetetrahydrofolate reductase (C677T), which is quite common in most populations with a homozygosity rate of 10-15 \\\\\\%, is associated with moderate hyperhomocysteinemia, especially in the context of marginal folate intake. Plasma homocysteine is inversely related to plasma creatinine in patients with renal disease. This is due to an impairment in homocysteine removal in renal disease. The role of these factors, and of modifiable lifestyle factors, in affecting methionine metabolism and in determining plasma homocysteine levels is discussed. Homocysteine is an independent cardiovascular disease (CVD) risk factor modifiable by nutrition and possibly exercise. Homocysteine was first identified as an important biological compound in 1932 and linked with human disease in 1962 when elevated urinary homocysteine levels were found in children with mental retardation. This condition, called homocystinuria, was later associated with premature occlusive CVD, even in children. These observations led to research investigating the relationship of elevated homocysteine levels and CVD in a wide variety of populations including middle age and elderly men and women with and without traditional risk factors for CVD (PMID: 17136938 , 15630149). Moreover, homocysteine is found to be associated with cystathionine beta-synthase deficiency, cystathioninuria, methylenetetrahydrofolate reductase deficiency, and sulfite oxidase deficiency, which are inborn errors of metabolism. [Spectral] L-Homocysteine (exact mass = 135.0354) and L-Valine (exact mass = 117.07898) 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. Homocysteine is biosynthesized naturally via a multi-step process.[9] First, methionine receives an adenosine group from ATP, a reaction catalyzed by S-adenosyl-methionine synthetase, to give S-adenosyl methionine (SAM-e). SAM-e then transfers the methyl group to an acceptor molecule, (e.g., norepinephrine as an acceptor during epinephrine synthesis, DNA methyltransferase as an intermediate acceptor in the process of DNA methylation). The adenosine is then hydrolyzed to yield L-homocysteine. L-Homocysteine has two primary fates: conversion via tetrahydrofolate (THF) back into L-methionine or conversion to L-cysteine.[10] Biosynthesis of cysteine Mammals biosynthesize the amino acid cysteine via homocysteine. Cystathionine β-synthase catalyses the condensation of homocysteine and serine to give cystathionine. This reaction uses pyridoxine (vitamin B6) as a cofactor. Cystathionine γ-lyase then converts this double amino acid to cysteine, ammonia, and α-ketobutyrate. Bacteria and plants rely on a different pathway to produce cysteine, relying on O-acetylserine.[11] Methionine salvage Homocysteine can be recycled into methionine. This process uses N5-methyl tetrahydrofolate as the methyl donor and cobalamin (vitamin B12)-related enzymes. More detail on these enzymes can be found in the article for methionine synthase. Other reactions of biochemical significance Homocysteine can cyclize to give homocysteine thiolactone, a five-membered heterocycle. Because of this "self-looping" reaction, homocysteine-containing peptides tend to cleave themselves by reactions generating oxidative stress.[12] Homocysteine also acts as an allosteric antagonist at Dopamine D2 receptors.[13] It has been proposed that both homocysteine and its thiolactone may have played a significant role in the appearance of life on the early Earth.[14] L-Homocysteine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=454-28-4 (retrieved 2024-06-29) (CAS RN: 6027-13-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). DL-Homocysteine is a weak neurotoxin, and can affect the production of kynurenic acid in the brain. DL-Homocysteine is a weak neurotoxin, and can affect the production of kynurenic acid in the brain. L-Homocysteine, a homocysteine metabolite, is a homocysteine that has L configuration. L-Homocysteine induces upregulation of cathepsin V that mediates vascular endothelial inflammation in hyperhomocysteinaemia[1][2].

Guanidinosuccinic acid

C5H9N3O4 (175.0593)

Guanidinosuccinic acid (GSA) has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID:22626821). It is one of the earliest uremic toxins isolated and its toxicity identified. Its metabolic origins show that it arose from the oxidation of argininosuccinic acid (ASA) by free radicals. The stimulus for this oxidation, occurring optimally in the presence of the failed kidney, is the rising level of urea which, through enzyme inhibition, results in a decline in hepatic levels of the semi-essential amino acid, arginine. It is further noted that concentrations of GSA in both serum and urine decline sharply in animals and humans exposed to the essential amino acid, methionine. Uremic patients suffer from a defective ability to generate methyl groups due to anorexia, dietary restrictions and renal protein leakage. This leads to the accumulation of homocysteine, a substance known to produce vascular damage. Even in healthy subjects intake of choline together with methionine is insufficient to satisfy total metabolic requirements for methyl groups. In end-stage renal disease, therefore, protein restriction contributes to the build-up of toxins in uremia. Replacement using specific amino acid mixtures should be directed toward identified deficiencies and adequacy monitored by following serum levels of the related toxins, in this case GSA and homocysteine. (PMID 12701806). Guanidinosuccinic acid (GSA) is one of the earliest uremic toxins isolated and its toxicity identified. Its metabolic origins show that it arose from the oxidation of argininosuccinic acid (ASA) by free radicals. The stimulus for this oxidation, occurring optimally in the presence of the failed kidney, is the rising level of urea which, through enzyme inhibition, results in a decline in hepatic levels of the semi-essential amino acid, arginine. It is further noted that concentrations of GSA in both serum and urine decline sharply in animals and humans exposed to the essential amino acid, methionine. Uremic patients suffer from a defective ability to generate methyl groups due to anorexia, dietary restrictions and renal protein leakage. This leads to the accumulation of homocysteine, a substance known to produce vascular damage. Even in healthy subjects intake of choline together with methionine is insufficient to satisfy total metabolic requirements for methyl groups. In end-stage renal disease, therefore, protein restriction contributes to the build-up of toxins in uremia. Replacement using specific amino acid mixtures should be directed toward identified deficiencies and adequacy monitored by following serum levels of the related toxins, in this case GSA and homocysteine. (PMID 12701806) [HMDB] Guanidinosuccinic acid is a nitrogenous metabolite.

Hippurate

C9H9NO3 (179.0582)

C254 - Anti-Infective Agent > C255 - Urinary Anti-Infective Agent CONFIDENCE standard compound; INTERNAL_ID 130 KEIO_ID H065 Hippuric Acid (2-Benzamidoacetic acid), an acyl glycine produced by the conjugation of benzoic acid and glycine, is a normal component in urine as a metabolite of aromatic compounds from food. Hippuric Acid (2-Benzamidoacetic acid), an acyl glycine produced by the conjugation of benzoic acid and glycine, is a normal component in urine as a metabolite of aromatic compounds from food.

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-Lysine

C6H14N2O2 (146.1055)

Lysine (Lys), also known as L-lysine 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. Lysine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Lysine is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, positively charged or basic amino acid. In humans, lysine is an essential amino acid, meaning the body cannot synthesize it, and it must be obtained from the diet. Lysine is high in foods such as wheat germ, cottage cheese and chicken. Of meat products, wild game and pork have the highest concentration of lysine. Fruits and vegetables contain little lysine, except avocados. Normal requirements for lysine have been found to be about 8 g per day or 12 mg/kg in adults. Children and infants need more, 44 mg/kg per day for an eleven to-twelve-year old, and 97 mg/kg per day for three-to six-month old. In organisms that synthesise lysine, it has two main biosynthetic pathways, the diaminopimelate and α-aminoadipate pathways, which employ distinct enzymes and substrates and are found in diverse organisms. Lysine catabolism occurs through one of several pathways, the most common of which is the saccharopine pathway. Lysine plays several roles in humans, most importantly proteinogenesis, but also in the crosslinking of collagen polypeptides, uptake of essential mineral nutrients, and in the production of carnitine, which is key in fatty acid metabolism. Lysine is also often involved in histone modifications, and thus, impacts the epigenome. Lysine is highly concentrated in muscle compared to most other amino acids. Normal lysine metabolism is dependent upon many nutrients including niacin, vitamin B6, riboflavin, vitamin C, glutamic acid and iron. Excess arginine antagonizes lysine. Several inborn errors of lysine metabolism are known, such as cystinuria, hyperdibasic aminoaciduria I, lysinuric protein intolerance, propionic acidemia, and tyrosinemia I. Most are marked by mental retardation with occasional diverse symptoms such as absence of secondary sex characteristics, undescended testes, abnormal facial structure, anemia, obesity, enlarged liver and spleen, and eye muscle imbalance. Lysine also may be a useful adjunct in the treatment of osteoporosis. Although high protein diets result in loss of large amounts of calcium in urine, so does lysine deficiency. Lysine may be an adjunct therapy because it reduces calcium losses in urine. Lysine deficiency also may result in immunodeficiency. Requirements for lysine are probably increased by stress. Lysine toxicity has not occurred with oral doses in humans. Lysine dosages are presently too small and may fail to reach the concentrations necessary to prove potential therapeutic applications. Lysine metabolites, amino caproic acid and carnitine have already shown their therapeutic potential. Thirty grams daily of amino caproic acid has been used as an initial daily dose in treating blood clotting disorders, indicating that the proper doses of lysine, its precursor, have yet to be used in medicine. Low lysine levels have been found in patients with Parkinsons, hypothyroidism, kidney disease, asthma and depression. The exact significance of these levels is unclear, yet lysine therapy can normalize the level and has been associated with improvement of some patients with these conditions. Abnormally elevated hydroxylysines have been found in virtually all chronic degenerative diseases and those treated with coumadin therapy. The levels of this stress marker may be improved by high doses of vitamin C. Lysine is particularly useful in therapy for marasmus (wasting) (http://www.dcnutrition.com). Lysine has also been sh... [Spectral] L-Lysine (exact mass = 146.10553) and Carnosine (exact mass = 226.10659) 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. Dietary supplement, nutrient. Found widely in protein hydrolysates, e.g. casein, egg albumen, fibrin, gelatin, beet molasses. Flavouring agent for a variety of foods L-Lysine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=56-87-1 (retrieved 2024-07-01) (CAS RN: 56-87-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-lysine is an essential amino acid[1][2] with important roles in connective tissues and carnitine synthesis, energy production, growth in children, and maintenance of immune functions[2]. L-lysine is an essential amino acid[1][2] with important roles in connective tissues and carnitine synthesis, energy production, growth in children, and maintenance of immune functions[2].

Amlodipine

C20H25ClN2O5 (408.1452)

Amlodipine is a long-acting calcium channel blocker used as an anti-hypertensive and in the treatment of angina. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; in angina it improves blood flow to the myocardium. It was developed under the direction of Dr. Simon Campbell; A long acting dihydropyridine calcium channel blocker. It is effective in the treatment of angina pectoris and hypertension; in angina it improves blood flow to the myocardium.; Amlodipine (as besylate, mesylate or maleate) is a long-acting calcium channel blocker used as an anti hypertensive and in the treatment of angina. Amlodipine is marketed as Norvasc in North America and as Istin in the United Kingdom as well as under various other names. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; Amlodipine (as besylate, mesylate or maleate) is a long-acting calcium channel blocker used as an anti-hypertensive and in the treatment of angina. Amlodipine is marketed as Norvasc in North America and as Istin in the United Kingdom as well as under various other names. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; in angina it improves blood flow to the myocardium. It was developed under the direction of Dr. Simon Campbell. [HMDB] Amlodipine is a long-acting calcium channel blocker used as an anti-hypertensive and in the treatment of angina. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; in angina it improves blood flow to the myocardium. It was developed under the direction of Dr. Simon Campbell; A long acting dihydropyridine calcium channel blocker. It is effective in the treatment of angina pectoris and hypertension; in angina it improves blood flow to the myocardium. Amlodipine (as besylate, mesylate or maleate) is a long-acting calcium channel blocker used as an anti hypertensive and in the treatment of angina. Amlodipine is marketed as Norvasc in North America and as Istin in the United Kingdom as well as under various other names. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; Amlodipine (as besylate, mesylate or maleate) is a long-acting calcium channel blocker used as an anti-hypertensive and in the treatment of angina. Amlodipine is marketed as Norvasc in North America and as Istin in the United Kingdom as well as under various other names. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; in angina it improves blood flow to the myocardium. It was developed under the direction of Dr. Simon Campbell. 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 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 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Sepiapterin

C9H11N5O3 (237.0862)

Sepiapterin, also known as 2-amino-6-lactoyl-7,8-dihydropteridin-4(3H)-one, belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Sepiapterin is also classified as a member of the pteridine class of organic chemicals. It is a yellow fluorescing pigment. Sepiapterin is an intermediate in the salvage pathway of tetrahydrobiopterin (BH(4)). More specifically, sepiapterin can be metabolized into tetrahydrobiopterin via the BH(4) salvage pathway. Tetrahydrobiopterin is an essential cofactor in humans for breakdown of phenylalanine and a catalyst of the metabolism of phenylalanine, tyrosine, and tryptophan to the neurotransmitters dopamine and serotonin. A deficiency of tetrahydrobiopterin can cause toxic buildup of phenylalanine (phenylketonuria) as well as deficiencies of dopamine, norepinephrine, and epinephrine, leading to dystonia and other neurological illnesses. Sepiapterin accumulates in the brain of patients with sepiapterin reductase (SR) deficiency, an inborn error of metabolism. Sepiapterin reductase deficiency is a condition characterized by movement problems, most often a pattern of involuntary, sustained muscle contractions known as dystonia. Other movement problems can include muscle stiffness (spasticity), tremors, problems with coordination and balance (ataxia), and involuntary jerking movements (chorea). People with sepiapterin reductase deficiency can experience episodes called oculogyric crises. These episodes involve abnormal rotation of the eyeballs; extreme irritability and agitation; and pain, muscle spasms, and uncontrolled movements, especially of the head and neck. Movement abnormalities are often worse late in the day. Most affected individuals have delayed development of motor skills such as sitting and crawling, and they typically are not able to walk unassisted. The problems with movement tend to worsen over time. Within humans, sepiapterin participates in a number of enzymatic reactions. In particular, sepiapterin can be converted into 7,8-dihydroneopterin; which is mediated by the enzyme sepiapterin reductase. In addition, sepiapterin can be converted into 7,8-dihydroneopterin through its interaction with the enzyme carbonyl reductase [NADPH] 1. Sepiapterin is an intermediate in the salvage pathway of tetrahydrobiopterin (BH(4)). It is a yellow fluorescing pigment. Sepiapterin accumulates in the brain of patients with sepiapterin reductase (SR) deficiency. [HMDB] C307 - Biological Agent

Diclofenac

C14H11Cl2NO2 (295.0167)

Diclofenac is only found in individuals that have used or taken this drug. It is a non-steroidal anti-inflammatory agent (NSAID) with antipyretic and analgesic actions. It is primarily available as the sodium salt. [PubChem]The antiinflammatory effects of diclofenac are believed to be due to inhibition of both leukocyte migration and the enzyme cylooxygenase (COX-1 and COX-2), leading to the peripheral inhibition of prostaglandin synthesis. As prostaglandins sensitize pain receptors, inhibition of their synthesis is responsible for the analgesic effects of diclofenac. Antipyretic effects may be due to action on the hypothalamus, resulting in peripheral dilation, increased cutaneous blood flow, and subsequent heat dissipation. CONFIDENCE standard compound; INTERNAL_ID 186; ORIGINAL_ACQUISITION_NO 4640; ORIGINAL_PRECURSOR_SCAN_NO 4636; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9659; ORIGINAL_PRECURSOR_SCAN_NO 9657 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9639; ORIGINAL_PRECURSOR_SCAN_NO 9636 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4656; ORIGINAL_PRECURSOR_SCAN_NO 4654 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4640; ORIGINAL_PRECURSOR_SCAN_NO 4636 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 D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 201 CONFIDENCE standard compound; INTERNAL_ID 4093 CONFIDENCE standard compound; INTERNAL_ID 2346 CONFIDENCE standard compound; INTERNAL_ID 8569 CONFIDENCE standard compound; INTERNAL_ID 1147 D000893 - Anti-Inflammatory Agents KEIO_ID D128; [MS2] KO008928 D004791 - Enzyme Inhibitors D - Dermatologicals KEIO_ID D128

Diltiazem

C22H26N2O4S (414.1613)

Diltiazem is only found in individuals that have used or taken this drug. It is a benzothiazepine derivative with vasodilating action due to its antagonism of the actions of the calcium ion in membrane functions. It is also teratogenic. [PubChem]Possibly by deforming the channel, inhibiting ion-control gating mechanisms, and/or interfering with the release of calcium from the sarcoplasmic reticulum, diltiazem, like verapamil, inhibits the influx of extracellular calcium across both the myocardial and vascular smooth muscle cell membranes. The resultant inhibition of the contractile processes of the myocardial smooth muscle cells leads to dilation of the coronary and systemic arteries and improved oxygen delivery to the myocardial tissue. C - Cardiovascular system > C08 - Calcium channel blockers > C08D - Selective calcium channel blockers with direct cardiac effects > C08DB - Benzothiazepine derivatives C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AE - Muscle relaxants 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

Diphenhydramine

C17H21NO (255.1623)

Diphenhydramine is a histamine H1 antagonist used as an antiemetic, antitussive, for dermatoses and pruritus, for hypersensitivity reactions, as a hypnotic, an antiparkinson, and as an ingredient in common cold preparations. It has some undesired antimuscarinic and sedative effects. -- Pubchem; Pseudoephedrine is a phenethylamine, and an isomer of ephedrine. Pseudoephedrine is the International Nonproprietary Name (INN) of the (1S,2S)- diastereomer of ephedrine (which has 1R,2S- configuration). Other names are (+)-pseudoephedrine and D-pseudoephedrine (Reynolds, 1989). The enantiomer (-)-(1R,2R)-Pseudoephedrine has fewer side-effects, fewer central nervous system (CNS) stimulatory effects, does not reduce to d-methamphetamine, yet retains its efficacy as a decongestant.[citation needed] However, the patent holder for (-)-Pseudoephedrine (Pfizer/Warner-Lambert) has not yet sought or received government approval for its sale to the public.(US Patent 6,495,529); Treatment for urinary incontinence is an unlabeled use for these medications. Unlabeled use means doctors can use the medication to treat a condition other than that for which it was first approved by the U.S. Food and Drug Administration (FDA). These medications are approved by the FDA for the treatment of nasal congestion caused by colds or allergies. However it has also been successful in treating stress incontinence by increasing the pressure (tension) exerted by the muscles of the bladder neck and the urethra, which helps retain the urine within the bladder. Despite being one of the oldest antihistamines on the market, it is by and large the most effective antihistamine available, either by prescription or over-the-counter, and has been shown to exceed the effectiveness of even the latest prescription drugs. Consequently, it is frequently used when an allergic reaction requires fast, effective reversal of the (often dangerous) effects of a massive histamine release. However, it is not always the drug of choice for treating allergies. Like many other first generation antihistamines, is also a potent anticholinergic agent. This leads to profound drowsiness as a very common side-effect, along with the possibilities of motor impairment (ataxia), dry mouth and throat, flushed skin, rapid or irregular heartbeat (tachycardia), blurred vision at near point due to lack of accommodation (cycloplegia), abnormal sensitivity to bright light (photophobia), pupil dilatation, urinary retention, constipation, difficulty concentrating, short-term memory loss, visual disturbances, hallucinations, confusion, erectile dysfunction, and delirium. -- Wikipedia;. A histamine H1 antagonist used as an antiemetic, antitussive, for dermatoses and pruritus, for hypersensitivity reactions, as a hypnotic, an antiparkinson, and as an ingredient in common cold preparations. It has some undesired antimuscarinic and sedative effects. -- Pubchem; Pseudoephedrine is a phenethylamine, and an isomer of ephedrine. Pseudoephedrine is the International Nonproprietary Name (INN) of the (1S,2S)- diastereomer of ephedrine (which has 1R,2S- configuration). Other names are (+)-pseudoephedrine and D-pseudoephedrine (Reynolds, 1989). The enantiomer (-)-(1R,2R)-Pseudoephedrine has fewer side-effects, fewer central nervous system (CNS) stimulatory effects, does not reduce to d-methamphetamine, yet retains its efficacy as a decongestant.[citation needed] However, the patent holder for (-)-Pseudoephedrine (Pfizer/Warner-Lambert) has not yet sought or received government approval for its sale to the public.(US Patent 6,495,529); Treatment for urinary incontinence is an unlabeled use for these medications. Unlabeled use means doctors can use the medication to treat a condition other than that for which it was first approved by the U.S. Food and Drug Administration (FDA). These medications are approved by the FDA for the treatment of nasal congestion caused by colds or allergies. However it has also been successful in treating stress incontinence by increasing the pressure (tension) exerted by the muscles of the bladder neck and the urethra, which helps retain the urine within the bladder.; Despite being one of the oldest antihistamines on the market, it is by and large the most effective antihistamine available, either by prescription or over-the-counter, and has been shown to exceed the effectiveness of even the latest prescription drugs. Consequently, it is frequently used when an allergic reaction requires fast, effective reversal of the (often dangerous) effects of a massive histamine release. However, it is not always the drug of choice for treating allergies. Like many other first generation antihistamines, is also a potent anticholinergic agent. This leads to profound drowsiness as a very common side-effect, along with the possibilities of motor impairment (ataxia), dry mouth and throat, flushed skin, rapid or irregular heartbeat (tachycardia), blurred vision at near point due to lack of accommodation (cycloplegia), abnormal sensitivity to bright light (photophobia), pupil dilatation, urinary retention, constipation, difficulty concentrating, short-term memory loss, visual disturbances, hallucinations, confusion, erectile dysfunction, and delirium. -- Wikipedia [HMDB] 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 > R06AA - Aminoalkyl ethers 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 D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3352 D018926 - Anti-Allergic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Diphenhydramine is a first-generation histamine H1-receptor antagonist with anti-cholinergic effect. Diphenhydramine hydrochloride can across the ovine blood-brain barrier (BBB) [1][2][3].

Etomidate

C14H16N2O2 (244.1212)

Etomidate is only found in individuals that have used or taken this drug. It is an midazole derivative anesthetic and hypnotic with little effect on blood gases, ventilation, or the cardiovascular system. It has been proposed as an induction anesthetic. [PubChem]Etomidate binds at a distinct binding site associated with a Cl^- ionopore at the GABA_A receptor, increasing the duration of time for which the Cl^- ionopore is open. The post-synaptic inhibitory effect of GABA in the thalamus is, therefore, prolonged. 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 N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

Hydrochlorothiazide

C7H8ClN3O4S2 (296.9645)

Hydrochlorothiazide is a thiazide diuretic often considered the prototypical member of this class. It reduces the reabsorption of electrolytes from the renal tubules. This results in increased excretion of water and electrolytes, including sodium, potassium, chloride, and magnesium. It has been used in the treatment of several disorders including edema, hypertension, diabetes insipidus, and hypoparathyroidism. -- Pubchem. Hydrochlorothiazide (Apo-Hydro, Aquazide H, Microzide, Oretic), sometimes abbreviated HCT, HCTZ, or HZT is a popular diuretic drug that acts by inhibiting the kidneys ability to retain water. This reduces the volume of the blood, decreasing peripheral vascular resistance. Chlorothiazide, a carbonic anhydrase inhibitor. --Wikipedia. A thiazide diuretic often considered the prototypical member of this class. It reduces the reabsorption of electrolytes from the renal tubules. This results in increased excretion of water and electrolytes, including sodium, potassium, chloride, and magnesium. It has been used in the treatment of several disorders including edema, hypertension, diabetes insipidus, and hypoparathyroidism. -- Pubchem CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2043; ORIGINAL_PRECURSOR_SCAN_NO 2040 CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2023; ORIGINAL_PRECURSOR_SCAN_NO 2022 CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2034; ORIGINAL_PRECURSOR_SCAN_NO 2032 CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2037; ORIGINAL_PRECURSOR_SCAN_NO 2035 CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2060; ORIGINAL_PRECURSOR_SCAN_NO 2058 CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2039; ORIGINAL_PRECURSOR_SCAN_NO 2037 C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D049990 - Membrane Transport Modulators

Chlorpheniramine

C16H19ClN2 (274.1237)

Chlorpheniramine is a histamine H1 antagonist used in allergic reactions, hay fever, rhinitis, urticaria, and asthma. It has also been used in veterinary applications. One of the most widely used of the classical antihistaminics, it generally causes less drowsiness and sedation than Promethazine. -- Pubchem; Chlorphenamine or chlorpheniramine, commonly marketed as its salt chlorphenamine maleate (Chlor- Trimeton, Piriton, Chlor- Tripolon), is a first generation antihistamine used in the prevention of the symptoms of allergic conditions such as rhinitis and urticaria.- wikipedia. A histamine H1 antagonist used in allergic reactions, hay fever, rhinitis, urticaria, and asthma. It has also been used in veterinary applications. One of the most widely used of the classical antihistaminics, it generally causes less drowsiness and sedation than Promethazine. -- Pubchem; Chlorphenamine or chlorpheniramine, commonly marketed as its salt chlorphenamine maleate (Chlor- Trimeton, Piriton, Chlor- Tripolon), is a first generation antihistamine used in the prevention of the symptoms of allergic conditions such as rhinitis and urticaria.- wikipedia [HMDB] R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AB - Substituted alkylamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics D018926 - Anti-Allergic Agents

Uric acid

C5H4N4O3 (168.0283)

Uric acid is a heterocyclic purine derivative that is the final oxidation product of purine metabolism. It is a weak acid distributed throughout the extracellular fluid as sodium urate. Uric acid is produced by the enzyme xanthine oxidase, which oxidizes oxypurines such as xanthine into uric acid. In most mammals, except humans and higher primates, the enzyme uricase further oxidizes uric acid to allantoin. Interestingly, during the Miocene epoch (~15-20 million years ago), two distinct mutations in the primate genome occurred that led to a nonfunctioning uricase gene. Consequently, humans, apes, and certain New World monkeys have much higher uric acid levels (>120 μM) compared with other mammals (<<120 uM). The loss of uricase in higher primates parallels the similar loss of the ability to synthesize ascorbic acid vitamin C. This may be because in higher primates uric acid partially replaces ascorbic acid. Like ascorbic acid, uric acid is an antioxidant. In fact, in primates, uric acid is the major antioxidant in serum and is thought to be a major factor in lengthening life-span and decreasing age-specific cancer rates in humans and other primates (PMID: 6947260). Uric acid is also the end product of nitrogen metabolism in birds and reptiles. In these animal species, it is excreted in feces as a dry mass. In humans and other mammals, the amount of urate in the blood depends on the dietary intake of purines, the level of endogenous urate biosynthesis, and the rate of urate excretion. Several kidney urate transporters are involved in the regulation of plasma urate levels. These include the urate transporter 1 (URAT1), which controls the reabsorption of urate as well as a number of organic ion transporters (OAT), such as OAT1 and OAT3, and the ATP-dependent urate export transporter MRP4. URAT1 is believed to be most critical in the regulation of plasma urate levels. (PMID: 17890445) High levels of plasma uric acid lead to a condition called hyperuricemia while low levels are associated with a condition called hypouricemia. Hyperuricemia has been defined as a uric acid concentration greater than 380 μM, while hypouricemia is generally defined as a urate concentration of less than 120 μM. Hyperuricemia can arise from a number of factors, including both acute and chronic causes. Acute causes of hyperuricemia include the intake of large amounts of alcohol, tumor lysis syndrome and a diet that is rich in purines or proteins. Chronic hyperuricemia can arise from a reduction in the kidney’s glomerular filtration rate, a decrease in the excretion of urate or an increase in overall tubular absorption in the kidneys. Hyperuricemia has been linked to a number of diseases and conditions, including gout, hypertension, cardiovascular disease, myocardial infarction, stroke, and renal disease. Uric acid has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). Many of the causes of hyperuricemia are correctable either with lifestyle changes or drugs. Lifestyle changes include reducing weight and reducing the consumption of protein, purines, and alcohol. There are two kinds of drugs that can be used to treat chronic hyperuricemia. Xanthine oxidase inhibitors, such as allopurinol, inhibit the production of urate by blocking urate synthesis. Alternately, uricosuric drugs, such as probenecid, sulfinpyrazone, and benzpromarone, are used to reduce the serum urate concentration through the inhibition of the URAT1 transporter. (PMID: 17890445). Uric acid (especially crystalline uric acid) is also thought to be an essential initiator and amplifier of allergic inflammation for asthma and peanut allergies (PMID: 21474346). Uric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=69-93-2 (retrieved 2024-07-17) (CAS RN: 69-93-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2]. Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2].

Urocanic acid

C6H6N2O2 (138.0429)

Urocanic acid (CAS: 104-98-3) is a breakdown (deamination) product of histidine. In the liver, urocanic acid is an intermediate in the conversion of histidine to glutamic acid, whereas, in the epidermis, it accumulates and may be both a UV protectant and an immunoregulator. Urocanic acid (UA) exists as a trans isomer (t-UA, approximately 30 mg/cm2) in the uppermost layer of the skin (stratum corneum). t-UA is formed as the cells of the second layer of the skin become metabolically inactive. During this process, proteins and membranes degrade, histidine is released, and histidase (histidine ammonia lyase) catalyzes the deamination of histidine to form t-UA. t-UA accumulates in the epidermis until removal by either the monthly skin renewal cycle or sweat. Upon absorption of UV light, the naturally occurring t-UA isomerizes to its cis form, c-UA. Because DNA lesions (e.g., pyrimidine dimers) in the lower epidermis can result from UV-B absorption, initial research proposed that t-UA acted as a natural sunscreen absorbing UV-B in the stratum corneum before the damaging rays could penetrate into lower epidermal zones. Researchers have found that c-UA also suppresses contact hypersensitivity and delayed hypersensitivity, reduces the Langerhans cell count in the epidermis, prolongs skin-graft survival time, and affects natural killer cell activity. (E)-Urocanic acid is found in mushrooms. It has been isolated from Coprinus atramentarius (common ink cap) and Phallus impudicus (common stinkhorn). Trans-urocanic acid, also known as 4-imidazoleacrylic acid or urocanate, belongs to imidazolyl carboxylic acids and derivatives class of compounds. Those are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Trans-urocanic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Trans-urocanic acid can be found in mung bean, which makes trans-urocanic acid a potential biomarker for the consumption of this food product. Trans-urocanic acid can be found primarily in most biofluids, including sweat, feces, blood, and urine, as well as in human liver and skin tissues. Trans-urocanic acid exists in all living organisms, ranging from bacteria to humans. In humans, trans-urocanic acid is involved in the histidine metabolism. Trans-urocanic acid is also involved in a couple of metabolic disorders, which include ammonia recycling and histidinemia. Urocanic acid, produced in the upper layers of mammalian skin, is a major absorber of ultraviolet radiation (UVR). Urocanic acid, produced in the upper layers of mammalian skin, is a major absorber of ultraviolet radiation (UVR).

Labetalol

C19H24N2O3 (328.1787)

Labetalol is only found in individuals that have used or taken this drug. It is a blocker of both alpha- and beta-adrenergic receptors that is used as an antihypertensive (PubChem). Labetalol HCl combines both selective, competitive, alpha-1-adrenergic blocking and nonselective, competitive, beta-adrenergic blocking activity in a single substance. In man, the ratios of alpha- to beta- blockade have been estimated to be approximately 1:3 and 1:7 following oral and intravenous (IV) administration, respectively. The principal physiologic action of labetalol is to competitively block adrenergic stimulation of β-receptors within the myocardium (β1-receptors) and within bronchial and vascular smooth muscle (β2-receptors), and α1-receptors within vascular smooth muscle. This causes a decrease in systemic arterial blood pressure and systemic vascular resistance without a substantial reduction in resting heart rate, cardiac output, or stroke volume, apparently because of its combined α- and β-adrenergic blocking activity. CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7134; ORIGINAL_PRECURSOR_SCAN_NO 7131 CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7100; ORIGINAL_PRECURSOR_SCAN_NO 7098 CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7094; ORIGINAL_PRECURSOR_SCAN_NO 7091 CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7132; ORIGINAL_PRECURSOR_SCAN_NO 7130 CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3398; ORIGINAL_PRECURSOR_SCAN_NO 3397 CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3392; ORIGINAL_PRECURSOR_SCAN_NO 3391 CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3400; ORIGINAL_PRECURSOR_SCAN_NO 3399 CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7150; ORIGINAL_PRECURSOR_SCAN_NO 7149 CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3395; ORIGINAL_PRECURSOR_SCAN_NO 3393 CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3466; ORIGINAL_PRECURSOR_SCAN_NO 3465 CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3405; ORIGINAL_PRECURSOR_SCAN_NO 3404 CONFIDENCE standard compound; INTERNAL_ID 220; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7142; ORIGINAL_PRECURSOR_SCAN_NO 7140 C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AG - Alpha and beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE standard compound; INTERNAL_ID 2757 CONFIDENCE standard compound; INTERNAL_ID 8188 Labetalol (AH5158) is an orally active selective α1- and non-selective β-adrenergic receptors competitive antagonist. Labetalol, an anti-hypertensive agent, can be used for the research of cardiovascular disease, such as hypertension in pregnancy[1][2][3].

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

Salbutamol

C13H21NO3 (239.1521)

Salbutamol is a short-acting, selective beta2-adrenergic receptor agonist used in the treatment of asthma and COPD. It is 29 times more selective for beta2 receptors than beta1 receptors giving it higher specificity for pulmonary beta receptors versus beta1-adrenergic receptors located in the heart. Salbutamol is formulated as a racemic mixture of the R- and S-isomers. The R-isomer has 150 times greater affinity for the beta2-receptor than the S-isomer and the S-isomer has been associated with toxicity. This lead to the development of levalbuterol, the single R-isomer of salbutamol. However, the high cost of levalbuterol compared to salbutamol has deterred wide-spread use of this enantiomerically pure version of the drug. Salbutamol is generally used for acute episodes of bronchospasm caused by bronchial asthma, chronic bronchitis and other chronic bronchopulmonary disorders such as chronic obstructive pulmonary disorder (COPD). It is also used prophylactically for exercise-induced asthma Salbutamol or albuterol is a short-acting beta 2-adrenergic receptor agonist used for the relief of bronchospasm in conditions such as asthma. -- Pubchem [HMDB] R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents Same as: D08124 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Salbutamol (Albuterol) is a short-acting beta-2 adrenergic receptor agonist with oral activity. Salbutamol promotes tumorigenesis of gastric cancer cells through the β2-AR/ERK/EMT pathway. Salbutamol is used to study bronchospasms caused by asthma and chronic obstructive pulmonary disease (COPD)[1][2]. Salbutamol (Albuterol) is a short-acting beta-2 adrenergic receptor agonist with oral activity. Salbutamol promotes tumorigenesis of gastric cancer cells through the β2-AR/ERK/EMT pathway. Salbutamol is used to study bronchospasms caused by asthma and chronic obstructive pulmonary disease (COPD)[1][2].

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

Sildenafil

C22H30N6O4S (474.2049)

Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words Pfizer on one side, and VGR xx (where xx stands for 25, 50 or 100, the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BE - Drugs used in erectile dysfunction D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors > D058986 - Phosphodiesterase 5 Inhibitors C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor > C2127 - cGMP Phosphodiesterase Inhibitor COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D000089162 - Genitourinary Agents > D064804 - Urological Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Atorvastatin

C33H35FN2O5 (558.253)

Atorvastatin (INN) is a member of the drug class known as statins, used for lowering cholesterol and thereby reducing cardiovascular disease. Atorvastatin inhibits a rate-determining enzyme located in hepatic tissue used in cholesterol synthesis, which lowers the amount of cholesterol produced. This also has the effect of lowering the total amount of LDL cholesterol; Atorvastatin is a member of the drug class known as statins, used for lowering cholesterol and thereby reducing cardiovascular disease. Atorvastatin inhibits a rate-determining enzyme located in hepatic tissue used in cholesterol synthesis, which lowers the amount of cholesterol produced. This also has the effect of lowering the total amount of LDL cholesterol; As with other statins, atorvastatin is a competitive inhibitor of HMG-CoA reductase. Unlike most others, however, it is a completely synthetic compound. HMG-CoA reductase catalyzes the reduction of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) to mevalonate, which is the rate-limiting step in hepatic cholesterol biosynthesis. Inhibition of the enzyme decreases de novo cholesterol synthesis, increasing expression of low-density lipoprotein receptors (LDL receptors) on hepatocytes. This increases the LDL uptake by the hepatocytes, decreasing the amount of LDL in the blood. [HMDB] Atorvastatin is a member of the drug class known as statins, used for lowering cholesterol and thereby reducing cardiovascular disease. Atorvastatin inhibits a rate-determining enzyme located in hepatic tissue used in cholesterol synthesis, which lowers the amount of cholesterol produced. This also has the effect of lowering the total amount of LDL cholesterol; Atorvastatin is a member of the drug class known as statins, used for lowering cholesterol and thereby reducing cardiovascular disease. Atorvastatin inhibits a rate-determining enzyme located in hepatic tissue used in cholesterol synthesis, which lowers the amount of cholesterol produced. This also has the effect of lowering the total amount of LDL cholesterol; As with other statins, atorvastatin is a competitive inhibitor of HMG-CoA reductase. Unlike most others, however, it is a completely synthetic compound. HMG-CoA reductase catalyzes the reduction of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) to mevalonate, which is the rate-limiting step in hepatic cholesterol biosynthesis. Inhibition of the enzyme decreases de novo cholesterol synthesis, increasing expression of low-density lipoprotein receptors (LDL receptors) on hepatocytes. This increases the LDL uptake by the hepatocytes, decreasing the amount of LDL in the blood. CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4818; ORIGINAL_PRECURSOR_SCAN_NO 4814 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9293; ORIGINAL_PRECURSOR_SCAN_NO 9291 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4848; ORIGINAL_PRECURSOR_SCAN_NO 4846 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9346; ORIGINAL_PRECURSOR_SCAN_NO 9343 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4838; ORIGINAL_PRECURSOR_SCAN_NO 4836 ORIGINAL_ACQUISITION_NO 4846; CONFIDENCE standard compound; INTERNAL_ID 1385; 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 4844 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9248; ORIGINAL_PRECURSOR_SCAN_NO 9243 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9306; ORIGINAL_PRECURSOR_SCAN_NO 9305 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4854; ORIGINAL_PRECURSOR_SCAN_NO 4852 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9353; ORIGINAL_PRECURSOR_SCAN_NO 9351 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9350; ORIGINAL_PRECURSOR_SCAN_NO 9348 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4846; ORIGINAL_PRECURSOR_SCAN_NO 4844 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4834; ORIGINAL_PRECURSOR_SCAN_NO 4833 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4366; ORIGINAL_PRECURSOR_SCAN_NO 4362 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9335; ORIGINAL_PRECURSOR_SCAN_NO 9331 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9233; ORIGINAL_PRECURSOR_SCAN_NO 9231 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9381; ORIGINAL_PRECURSOR_SCAN_NO 9378 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9353; ORIGINAL_PRECURSOR_SCAN_NO 9351 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4881; ORIGINAL_PRECURSOR_SCAN_NO 4879 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4377; ORIGINAL_PRECURSOR_SCAN_NO 4376 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4961; ORIGINAL_PRECURSOR_SCAN_NO 4959 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9365; ORIGINAL_PRECURSOR_SCAN_NO 9364 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4867; ORIGINAL_PRECURSOR_SCAN_NO 4865 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4882; ORIGINAL_PRECURSOR_SCAN_NO 4880 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9339; ORIGINAL_PRECURSOR_SCAN_NO 9336 C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AA - Hmg coa reductase inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor CONFIDENCE standard compound; INTERNAL_ID 1129 CONFIDENCE standard compound; INTERNAL_ID 8593 D009676 - Noxae > D000963 - Antimetabolites Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Atorvastatin is an orally active HMG-CoA reductase inhibitor, has the ability to effectively decrease blood lipids. Atorvastatin inhibits human SV-SMC proliferation and invasion with IC50s of 0.39 μM and 2.39 μM, respectively[1][2][3].

Candesartan

C24H20N6O3 (440.1597)

Candesartan is an angiotensin-receptor blocker (ARB) that may be used alone or with other agents to treat hypertension. It is administered orally as the prodrug, candesartan cilexetil, which is rapidly converted to its active metabolite, candesartan, during absorption in the gastrointestinal tract. Candesartan lowers blood pressure by antagonizing the renin-angiotensin-aldosterone system (RAAS); it competes with angiotensin II for binding to the type-1 angiotensin II receptor (AT1) subtype and prevents the blood pressure increasing effects of angiotensin II. Unlike angiotensin-converting enzyme (ACE) inhibitors, ARBs do not have the adverse effect of dry cough. Candesartan may be used to treat hypertension, isolated systolic hypertension, left ventricular hypertrophy and diabetic nephropathy. It may also be used as an alternative agent for the treatment of heart failure, systolic dysfunction, myocardial infarction and coronary artery disease. C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09C - Angiotensin ii receptor blockers (arbs), plain > C09CA - Angiotensin ii receptor blockers (arbs), plain C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D047228 - Angiotensin II Type 1 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 79 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2804 CONFIDENCE standard compound; INTERNAL_ID 2137 CONFIDENCE standard compound; INTERNAL_ID 8182 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Candesartan (CV 11974) is an orally active angiotensin II AT1-Receptor blocker and PPAR-γ agonist. Candesartan has potent and long-lasting antihypertensive effects. Candesartan can be used for the research of hypertension, chronic heart failure (CHF) and Traumatic brain injury (TBI)[1][2][3]. Candesartan (CV 11974) is an orally active angiotensin II AT1-Receptor blocker and PPAR-γ agonist. Candesartan has potent and long-lasting antihypertensive effects. Candesartan can be used for the research of hypertension, chronic heart failure (CHF) and Traumatic brain injury (TBI)[1][2][3].

Betamethasone

C22H29FO5 (392.1999)

A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724) CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8694; ORIGINAL_PRECURSOR_SCAN_NO 8691 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8605; ORIGINAL_PRECURSOR_SCAN_NO 8603 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8664; ORIGINAL_PRECURSOR_SCAN_NO 8662 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8652; ORIGINAL_PRECURSOR_SCAN_NO 8651 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8702; ORIGINAL_PRECURSOR_SCAN_NO 8699 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8704; ORIGINAL_PRECURSOR_SCAN_NO 8702 A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01C - Antiinflammatory agents and antiinfectives in combination > S01CB - Corticosteroids/antiinfectives/mydriatics in combination D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07X - Corticosteroids, other combinations > D07XC - Corticosteroids, potent, other combinations R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids S - Sensory organs > S03 - Ophthalmological and otological preparations > S03B - Corticosteroids > S03BA - Corticosteroids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BA - Corticosteroids, plain C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid S - Sensory organs > S02 - Otologicals > S02B - Corticosteroids > S02BA - Corticosteroids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3242 D000893 - Anti-Inflammatory Agents

Eprosartan

C23H24N2O4S (424.1457)

Eprosartan is an angiotensin II receptor antagonist used for the treatment of high blood pressure. It acts on the renin-angiotensin system in two ways to decrease total peripheral resistance. First, it blocks the binding of angiotensin II to AT1 receptors in vascular smooth muscle, causing vascular dilatation. Second, it inhibits sympathetic norepinephrine production, further reducing blood pressure. C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09C - Angiotensin ii receptor blockers (arbs), plain > C09CA - Angiotensin ii receptor blockers (arbs), plain C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D057912 - Angiotensin II Type 2 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2776 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Eprosartan (SKF-108566J free base) is a selective, competitive, nonpeptid and orally active angiotensin II receptor antagonist, used as an antihypertensive. Eprosartan binds angiotensin II receptor with IC50s of 9.2 nM and 3.9 nM in rat and human adrenal cortical membranes, respectively [1].

Irbesartan

C25H28N6O (428.2324)

Irbesartan is an angiotensin receptor blocker (ARB) used mainly for the treatment of hypertension. It competes with angiotensin II for binding at the AT1 receptor subtype. Unlike ACE inhibitors, ARBs do not have the adverse effect of dry cough. The use of ARBs is pending revision due to findings from several clinical trials suggesting that this class of drugs may be associated with a small increased risk of cancer. C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09C - Angiotensin ii receptor blockers (arbs), plain > C09CA - Angiotensin ii receptor blockers (arbs), plain C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D047228 - Angiotensin II Type 1 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2774 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Irbesartan (SR-47436) is an orally active Ang II type 1 (AT1) receptor blocker (ARB). Irbesartan can relax the blood vessels, low blood pressure and increase the supply of blood and oxygen to the heart. Irbesartan can be used for the research of high blood pressure, heart failure, and diabetic kidney disease[1].

Mefenamic acid

C15H15NO2 (241.1103)

Mefenamic acid is only found in individuals that have used or taken this drug. It is a non-steroidal anti-inflammatory agent with analgesic, anti-inflammatory, and antipyretic properties. It is an inhibitor of cyclooxygenase. [PubChem]Mefenamic acid binds the prostaglandin synthetase receptors COX-1 and COX-2, inhibiting the action of prostaglandin synthetase. As these receptors have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity, the symptoms of pain are temporarily reduced. CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10159; ORIGINAL_PRECURSOR_SCAN_NO 10158 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10220; ORIGINAL_PRECURSOR_SCAN_NO 10219 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10207; ORIGINAL_PRECURSOR_SCAN_NO 10204 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10231; ORIGINAL_PRECURSOR_SCAN_NO 10228 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10194; ORIGINAL_PRECURSOR_SCAN_NO 10192 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10244; ORIGINAL_PRECURSOR_SCAN_NO 10242 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5516; ORIGINAL_PRECURSOR_SCAN_NO 5514 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5591; ORIGINAL_PRECURSOR_SCAN_NO 5590 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5509; ORIGINAL_PRECURSOR_SCAN_NO 5507 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5490; ORIGINAL_PRECURSOR_SCAN_NO 5489 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5522; ORIGINAL_PRECURSOR_SCAN_NO 5520 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5497; ORIGINAL_PRECURSOR_SCAN_NO 5493 M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AG - Fenamates 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 208 EAWAG_UCHEM_ID 208; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 1151 CONFIDENCE standard compound; INTERNAL_ID 2351 CONFIDENCE standard compound; INTERNAL_ID 8570 CONFIDENCE standard compound; INTERNAL_ID 4094 D000893 - Anti-Inflammatory Agents KEIO_ID M089; [MS2] KO009073 D004791 - Enzyme Inhibitors KEIO_ID M089

Telmisartan

C33H30N4O2 (514.2369)

Telmisartan is an angiotensin II receptor antagonist (ARB) used in the management of hypertension. Generally, angiotensin II receptor blockers (ARBs) such as telmisartan bind to the angiotensin II type 1 (AT1) receptors with high affinity, causing inhibition of the action of angiotensin II on vascular smooth muscle, ultimately leading to a reduction in arterial blood pressure. Recent studies suggest that telmisartan may also have PPAR-gamma agonistic properties that could potentially confer beneficial metabolic effects. C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09C - Angiotensin ii receptor blockers (arbs), plain > C09CA - Angiotensin ii receptor blockers (arbs), plain C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D047228 - Angiotensin II Type 1 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2805 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Telmisartan is a potent, long lasting antagonist of angiotensin II type 1 receptor (AT1), selectively inhibiting the binding of 125I-AngII to AT1 receptors with IC50 of 9.2 nM.

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

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].

Equol

C15H14O3 (242.0943)

Equol is a metabolite of daidzein, a phytoestrogen common in the human diet and abundant in soy. Intestinal bacteria in humans can reduce daidzein to equol, and can be found in normal human urine. The clinical effectiveness of soy isoflavones may be a function of the ability to biotransform soy isoflavones to the more potent estrogenic metabolite, equol, which may enhance the actions of soy isoflavones, owing to its greater affinity for estrogen receptors, unique antiandrogenic properties, and superior antioxidant activity. However, not all individuals consuming daidzein produce equol. Only approximately one-third to one-half of the population is able to metabolize daidzein to equol. This high variability in equol production is presumably attributable to interindividual differences in the composition of the intestinal microflora, which may play an important role in the mechanisms of action of isoflavones. (PMID: 17579895, 17579894). Equol can be found in Bacteroides, Bifidobacterium, Enterococcus, Lactobacillus and Eggerthella (PMID: 20519412; PMID: 18838805). Equol is a metabolite of daidzein, a phytoestrogen common in the human diet and abundant in soy. Intestinal bacteria in humans can reduce daidzein to equol, and can be found in normal human urine. The clinical effectiveness of soy isoflavones may be a function of the ability to biotransform soy isoflavones to the more potent estrogenic metabolite, equol, which may enhance the actions of soy isoflavones, owing to its greater affinity for estrogen receptors, unique antiandrogenic properties, and superior antioxidant activity. However, not all individuals consuming daidzein produce equol. Only approximately one-third to one-half of the population is able to metabolize daidzein to equol. This high variability in equol production is presumably attributable to interindividual differences in the composition of the intestinal microflora, which may play an important role in the mechanisms of action of isoflavones. (PMID: 17579895, 17579894) [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen (-)-(S)-Equol is a high affinity ligand for estrogen receptor β with a Ki of 0.73 nM. (-)-(S)-Equol is a high affinity ligand for estrogen receptor β with a Ki of 0.73 nM. (-)-(S)-Equol is a high affinity ligand for estrogen receptor β with a Ki of 0.73 nM. (-)-(S)-Equol is a high affinity ligand for estrogen receptor β with a Ki of 0.73 nM. (±)-Equol is the racemate of equol. (±)-equol exhibits EC50s of 200 and 74 nM for human ERα and ERβ, respectively. Equol is a metabolite of the soy isoflavones, daidzin and daidzein.

Deoxyguanosine

C10H13N5O4 (267.0967)

Deoxyguanosine, also known as dG, belongs to the class of organic compounds known as purine 2-deoxyribonucleosides. Purine 2-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2‚Äô. Deoxyguanosine is a nucleoside consisting of the base guanine and the sugar deoxyribose. Deoxyguanosine is one of the four deoxyribonucleosides that make up DNA. Deoxyguanosine exists in all living species, ranging from bacteria to plants to humans. Deoxyguanosine participates in a number of enzymatic reactions. In particular, deoxyguanosine can be biosynthesized from 2-deoxyguanosine 5-monophosphate through the enzyme known as cytosolic purine 5-nucleotidase. In addition, deoxyguanosine can be converted into 2-deoxyguanosine 5-monophosphate (dGMP); which is mediated by the enzyme deoxyguanosine kinase. Deoxyguanosine is involved in the rare, inherited metabolic disorder called the purine nucleoside phosphorylase deficiency (PNP deficiency). In particular PNP deficiency is characterized by elevated levels of dGTP (deoxyguanosine triphosphate). PNP accounts for approximately 4\\\\% of patients with severe combined immunodeficiency (PMID: 1931007). PNP-deficient patients suffer from recurrent infections, usually beginning in the first year of life. Two thirds of patients have evidence of neurologic disorders with spasticity, developmental delay and mental retardation. Deoxyguanosine can be converted to 8-hydroxy-deoxyguanosine (8-OHdG) due to hydroxyl radical attack at the C8 of guanine. 8-hydroxy-deoxyguanosine is a sensitive marker of the DNA damage This damage, if left unrepaired, has been proposed to contribute to mutagenicity and cancer promotion. Isolated from plants, e.g. Phaseolus vulgaris (kidney bean) COVID info from COVID-19 Disease Map KEIO_ID D057; [MS2] KO008942 KEIO_ID D057 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 2’-Deoxyguanosine (Deoxyguanosine) is a purine nucleoside with a variety of biological activities. 2’-Deoxyguanosine can induce DNA division in mouse thymus cells. 2’-Deoxyguanosine is a potent cell division inhibitor in plant cells[1][2][3]. 2'-Deoxyguanosine (Deoxyguanosine) is deoxyguanosine.

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]

11,12-Epoxyeicosatrienoic acid

C20H32O3 (320.2351)

11,12-Epoxyeicosatrienoic acid (CAS: 81276-02-0) is an epoxyeicosatrienoic acid (EET). Induction of CYP2C8 in native coronary artery endothelial cells by beta-naphthoflavone enhances the formation of 11,12-epoxyeicosatrienoic acid, as well as endothelium-derived hyperpolarizing factor-mediated hyperpolarization and relaxation. Transfection of coronary arteries with CYP2C8 antisense oligonucleotides resulted in decreased levels of CYP2C and attenuated the endothelium-derived hyperpolarizing factor-mediated vascular responses. Thus, a CYP-epoxygenase product is an essential component of the endothelium-derived hyperpolarizing factor-mediated relaxation in the porcine coronary artery, and CYP2C8 fulfills the criteria for the coronary endothelium-derived hyperpolarization factor synthase. The role of EETs in the regulation of the cerebral circulation has become more important since it was realized that EETs are produced in another specialized cell type of the brain, the astrocytes. It has become evident that EETs released from astrocytes may mediate cerebral functional hyperemia. Molecular and pharmacological evidence has shown that neurotransmitter release and spillover onto astrocytes can generate EETs. Since these EETs may reach the vasculature via astrocyte foot-processes, they have the same potential as their endothelial counterparts to hyperpolarize and dilate cerebral vessels. P450 enzymes contain heme in their catalytic domain and nitric oxide (NO) appears to bind to these heme moieties and block formation of P450 products, including EETs. Thus, there appears to be crosstalk between P450 enzymes and NO/NO synthase. The role of fatty acid metabolites and cerebral blood flow becomes even more complex in light of data demonstrating that cyclooxygenase products can act as substrates for P450 enzymes (PMID: 17494091, 17434916, 17406062, 17361113, 15581597, 11413051, 10519554). EETs function as autocrine and paracrine mediators. During inflammation, a large amount of arachidonic acid (AA) is released into the cellular milieu and cyclooxygenase enzymes convert this AA to prostaglandins that in turn sensitize pain pathways. However, AA is also converted into natural EETs by cytochrome P450 enzymes. Cytochrome P450 (CYP) epoxygenases convert arachidonic acid into four epoxyeicosatrienoic acid (EET) regioisomers, 5,6-, 8,9-, 11,12-, and 14,15-EET. EETs produce vascular relaxation by activating smooth muscle large-conductance Ca2+-activated K+ channels. In particular, 11,12-epoxy-5Z,8Z,14Z-eicosatrienoic acid has been shown to play a role in the recovery of depleted Ca2+ pools in cultured smooth muscle cells (PMID: 9368016). In addition, EETs have anti-inflammatory effects on blood vessels and in the kidney, promote angiogenesis, and protect ischemic myocardium and the brain. EET levels are typically regulated by soluble epoxide hydrolase (sEH), the major enzyme degrading EETs. Specifically, soluble epoxide hydrolase (sEH) converts EETs into dihydroxyeicosatrienoic acids. 11,12-EpETrE or 11,12-epoxy-5Z,8Z,14Z-eicosatrienoic acid is an epoxyeicosatrienoic acid or an EET derived from arachadonic acid. EETs function as autacrine and paracrine mediators. During inflammation, a large amount of arachidonic acid (AA) is released into the cellular milieu and cyclooxygenase enzymes convert this AA to prostaglandins that in turn sensitize pain pathways. However, AA is also converted to natural epoxyeicosatrienoic acids (EETs) by cytochrome P450 enzymes. Cytochrome P450 (CYP) epoxygenases convert arachidonic acid to four epoxyeicosatrienoic acid (EET) regioisomers, 5,6-, 8,9-, 11,12-, and 14,15-EET. EETs produce vascular relaxation by activating smooth muscle large-conductance Ca2+-activated K+ channels. In particular, 11,12-epoxy-5Z,8Z,14Z-eicosatrienoic acid has been show to play a role in the recovery of depleted Ca2+ pools in cultured smooth muscle cells (PMID: 9368016). In addition, EETs have antiinflammatory effects on blood vessels and in the kidney, promote angiogenesis, and protect ischemic myocardium and brain. EET levels are typically regulated by soluble epoxide hydrolase (sEH), the major enzyme degrading EETs. Specifically, soluble epoxide hydrolase (sEH) converts EETs to dihydroxyeicosatrienoic acids. [HMDB] D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

D-myo-Inositol 1,4-bisphosphate

C6H14O12P2 (339.9961)

D-myo-Inositol 1,4-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 1,4-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-myo-Inositol 1,4-bisphosphate is a substrate for several proteins including inositol polyphosphate 1-phosphatase, phosphatidylinositol 4,5-bisphosphate 5-phosphatase A, skeletal muscle and kidney enriched inositol phosphatase, and type I inositol-1,4,5-trisphosphate 5-phosphatase. 1D-Myo-inositol 1,4-bisphosphate is a substrate for Inositol polyphosphate 1-phosphatase, Phosphatidylinositol 4,5-bisphosphate 5-phosphatase A, Skeletal muscle and kidney enriched inositol phosphatase and Type I inositol-1,4,5-trisphosphate 5-phosphatase. [HMDB]

Furosemide

C12H11ClN2O5S (330.0077)

Furosemide or frusemide is a loop diuretic used in the treatment of congestive heart failure and edema. It is most commonly marketed by Aventis Pharma under the brand name Lasix. It has also been used to prevent thoroughbred race horses from bleeding through the nose during races. An antibiotic isolated from the fermentation broth of Fusidium coccineum. (From Merck Index, 11th ed) It acts by inhibiting translocation during protein synthesis. Potential contaminant in cows milk arising from its use in dairy cattle for the treatment of physiological parturient edema D045283 - Natriuretic Agents > D004232 - Diuretics > D049994 - Sodium Potassium Chloride Symporter Inhibitors C - Cardiovascular system > C03 - Diuretics > C03C - High-ceiling diuretics > C03CA - Sulfonamides, plain C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49184 - Loop Diuretic D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D000890 - Anti-Infective Agents > D013424 - Sulfanilamides D049990 - Membrane Transport Modulators Furosemide is a potent and orally active inhibitor of Na+/K+/2Cl-?(NKCC) cotransporter, NKCC1 and NKCC2[1].?Furosemide is also a GABAA?receptors antagonist and displays 100-fold selectivity for?α6-containing receptors than?α1-containing receptors. Furosemide acts as a loop diuretic and used for the study of congestive heart failure, hypertension and edema[2].

Thiopental

C11H18N2O2S (242.1089)

A barbiturate that is administered intravenously for the induction of general anesthesia or for the production of complete anesthesia of short duration. It is also used for hypnosis and for the control of convulsive states. It has been used in neurosurgical patients to reduce increased intracranial pressure. It does not produce any excitation but has poor analgesic and muscle relaxant properties. Small doses have been shown to be anti-analgesic and lower the pain threshold. (From Martindale, The Extra Pharmacopoeia, 30th ed, p920) 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 N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AF - Barbiturates, plain D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators D002491 - Central Nervous System Agents > D000927 - Anticonvulsants C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent EAWAG_UCHEM_ID 2742; CONFIDENCE standard compound CONFIDENCE standard compound; EAWAG_UCHEM_ID 2742

3-Isobutyl-1-methylxanthine

C10H14N4O2 (222.1117)

D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors

Benzocaine

C9H11NO2 (165.079)

Benzocaine is a surface anesthetic that acts by preventing transmission of impulses along nerve fibers and at nerve endings. Benzocaine is a local anesthetic commonly used as a topical pain reliever. It is the active ingredient in many over-the-counter analgesic ointments. Benzocaine is an ester, a compound made from the organic acid PABA (para-aminobenzoic acid) and ethanol. The process in which this ester is created is known as Fischer esterification. A surface anesthetic that acts by preventing transmission of impulses along nerve fibers and at nerve endings.; Benzocaine is a local anesthetic commonly used as a topical pain reliever. It is the active ingredient in many over-the-counter analgesic ointments. Benzocaine is an ester, a compound made from the organic acid PABA (para-aminobenzoic acid) and ethanol. The process in which this ester is created is known as Fischer esterification. [HMDB] D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AB - Anesthetics for topical use C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AD - Local anesthetics D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations > R02AD - Anesthetics, local N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BA - Esters of aminobenzoic acid D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent KEIO_ID B011

Benazepril

C24H28N2O5 (424.1998)

Benazepril, brand name Lotensin, is a medication used to treat high blood pressure (hypertension), congestive heart failure, and chronic renal failure. Upon cleavage of its ester group by the liver, benazepril is converted into its active form benazeprilat, a non-sulfhydryl angiotensin-converting enzyme (ACE) inhibitor. C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09A - Ace inhibitors, plain > C09AA - Ace inhibitors, plain D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent C471 - Enzyme Inhibitor > C783 - Protease Inhibitor > C247 - ACE Inhibitor D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents

Betaxolol

C18H29NO3 (307.2147)

Betaxolol is only found in individuals that have used or taken this drug. It is a cardioselective beta-1-adrenergic antagonist with no partial agonist activity. [PubChem]Betaxolol selectively blocks catecholamine stimulation of beta(1)-adrenergic receptors in the heart and vascular smooth muscle. This results in a reduction of heart rate, cardiac output, systolic and diastolic blood pressure, and possibly reflex orthostatic hypotension. Betaxolol can also competitively block beta(2)-adrenergic responses in the bronchial and vascular smooth muscles, causing bronchospasm. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Betaxolol is a selective beta1 adrenergic receptor blocker that can be used for the research of hypertension and glaucoma.

Bisoprolol

C18H31NO4 (325.2253)

Bisoprolol is a cardioselective β1-adrenergic blocking agent used for secondary prevention of myocardial infarction (MI), heart failure, angina pectoris and mild to moderate hypertension. Bisoprolol is structurally similar to metoprolol, acebutolol and atenolol in that it has two substituents in the para position of the benzene ring. The β1-selectivity of these agents is thought to be due in part to the large substituents in the para position. At lower doses (less than 20 mg daily), bisoprolol selectively blocks cardiac β1-adrenergic receptors with little activity against β2-adrenergic receptors of the lungs and vascular smooth muscle. Receptor selectivity decreases with daily doses of 20 mg or greater. Unlike propranolol and pindolol, bisoprolol does not exhibit membrane-stabilizing or sympathomimetic activity. Bisoprolol possesses a single chiral centre and is administered as a racemic mixture. Only l-bisoprolol exhibits significant β-blocking activity. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3013 CONFIDENCE standard compound; INTERNAL_ID 8595 CONFIDENCE standard compound; INTERNAL_ID 2677

Carteolol

C16H24N2O3 (292.1787)

Carteolol is only found in individuals that have used or taken this drug. It is a beta-adrenergic antagonist used as an anti-arrhythmia agent, an anti-angina agent, an antihypertensive agent, and an antiglaucoma agent. [PubChem]The primary mechanism of the ocular hypotensive action of carteolol in reducing intraocular pressure is most likely a decrease in aqueous humor production. This process is initiated by the non-selective beta1 and beta2 adrenergic receptor blockade. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents

Dobutamine

C18H23NO3 (301.1678)

Dobutamine is only found in individuals that have used or taken this drug. It is a beta-2 agonist catecholamine that has cardiac stimulant action without evoking vasoconstriction or tachycardia. It is proposed as a cardiotonic after myocardial infarction or open heart surgery. [PubChem]Dobutamine directly stimulates beta-1 receptors of the heart to increase myocardial contractility and stroke volume, resulting in increased cardiac output. 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 C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents KEIO_ID D185; [MS2] KO008933 KEIO_ID D185

Timolol

C13H24N4O3S (316.1569)

Timolol is only found in individuals that have used or taken this drug. It is a beta-adrenergic antagonist similar in action to propranolol. The levo-isomer is the more active. Timolol has been proposed as an antihypertensive, antiarrhythmic, antiangina, and antiglaucoma agent. It is also used in the treatment of migraine disorders and tremor. [PubChem]Like propranolol and nadolol, timolol competes with adrenergic neurotransmitters such as catecholamines for binding at beta(1)-adrenergic receptors in the heart and vascular smooth muscle and beta(2)-receptors in the bronchial and vascular smooth muscle. Beta(1)-receptor blockade results in a decrease in resting and exercise heart rate and cardiac output, a decrease in both systolic and diastolic blood pressure, and, possibly, a reduction in reflex orthostatic hypotension. Beta(2)-blockade results in an increase in peripheral vascular resistance. The exact mechanism whereby timolol reduces ocular pressure is still not known. The most likely action is by decreasing the secretion of aqueous humor. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents 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

Fludrocortisone

C21H29FO5 (380.1999)

Fludrocortisone is only found in individuals that have used or taken this drug. It is a synthetic mineralocorticoid with anti-inflammatory activity. [PubChem]Fludrocortisone binds the mineralocorticoid receptor (aldosterone receptor). This binding (or activation of the mineralocorticoid receptor by fludrocortisone) in turn causes an increase in ion and water transport and thus raises extracellular fluid volume and blood pressure and lowers potassium levels. H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AA - Mineralocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents

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].

Iervin

C27H39NO3 (425.293)

D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents > D014704 - Veratrum Alkaloids CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2330 Jervine (11-Ketocyclopamine) is a potent Hedgehog (Hh) inhibitor with an IC50 of 500-700 nM[1]. Jervine is a natural teratogenic sterodial alkaloid from rhizomes of Veratrum nigrum. Jervine has anti-inflammatory and antioxidant properties[2]. Jervine (11-Ketocyclopamine) is a potent Hedgehog (Hh) inhibitor with an IC50 of 500-700 nM[1]. Jervine is a natural teratogenic sterodial alkaloid from rhizomes of Veratrum nigrum. Jervine has anti-inflammatory and antioxidant properties[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

Piroxicam

C15H13N3O4S (331.0627)

Piroxicam is only found in individuals that have used or taken this drug. It is a cyclooxygenase inhibiting, non-steroidal anti-inflammatory agent (NSAID) that is well established in treating rheumatoid arthritis and osteoarthritis and used for musculoskeletal disorders, dysmenorrhea, and postoperative pain. Its long half-life enables it to be administered once daily. [PubChem]The antiinflammatory effect of Piroxicam may result from the reversible inhibition of cyclooxygenase, causing the peripheral inhibition of prostaglandin synthesis. The prostaglandins are produced by an enzyme called Cox-1. Piroxicam blocks the Cox-1 enzyme, resulting into the disruption of production of prostaglandins. Piroxicam also inhibits the migration of leukocytes into sites of inflammation and prevents the formation of thromboxane A2, an aggregating agent, by the platelets. 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 > M01AC - Oxicams 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 D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents KEIO_ID P068; [MS2] KO009199 D004791 - Enzyme Inhibitors KEIO_ID P068

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

Nimodipine

C21H26N2O7 (418.174)

Nimodipine 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, nimodipine prevents calcium-dependent smooth muscle contraction and subsequent vasoconstriction. Compared to other calcium channel blocking agents, nimodipine exhibits greater effects on cerebral circulation than on peripheral circulation. Nimodipine is used to as an adjunct to improve the neurologic outcome following subarachnoid hemorrhage from ruptured intracranial aneurysm. 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

NORBORMIDE

C33H25N3O3 (511.1896)

D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals

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.

4,4'-Methylenedianiline

C13H14N2 (198.1157)

4,4’-Methylenedianiline (MDA) is an industrial chemical that is produced and used industrially as a precursor to polyamides, epoxy resins, and polyurethane foams (PMID: 20621954). It is a primary aromatic amine, belonging to the family of compounds known as Diphenylmethanes. Diphenylmethanes are compounds consisting of methane with two of the hydrogen atoms replaced by phenyl groups. MDA is used mainly as a precursor to 4,4 ́-methylene diphenyl diisocyanate (MDI), which is a precursor to many polyurethane foams. To generate MDI, which is a highly reactive isocyanate, MDA is treated with phosgene. Workers exposed to MDI may develop sensitization, leading to occupational asthma. MDI is metabolized in the body and secreted in the urine as MDA, Therefore MDA is a urinary biomarker of MDI exposure. On its own, MDA is a known animal carcinogen, and human hepatotoxin. MDA produces genotoxic effects by forming DNA adducts in the liver and inducing DNA damage to hepatocytes (PMID: 32038824). The Occupational Safety and Health Administration has set a permissible exposure limit at 0.01 ppm over an eight-hour time-weighted average, and a short-term exposure limit at 0.10 ppm. D009676 - Noxae > D002273 - Carcinogens

Deoxycorticosterone

C21H30O3 (330.2195)

11-Deoxycorticosterone (also called desoxycortone, 21-hydroxyprogesterone, DOC, or simply deoxycorticosterone) is a steroid hormone produced by the adrenal gland that possesses mineralocorticoid activity and acts as a precursor to aldosterone. It is classified as a member of the 21-hydroxysteroids. 21-hydroxysteroids are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Deoxycorticosterone is very hydrophobic, practically insoluble (in water), and relatively neutral. Deoxycorticosterone can be synthesized from progesterone by 21-beta-hydroxylase and is then converted to corticosterone by 11-beta-hydroxylase. Corticosterone is then converted to aldosterone by aldosterone synthase. Deoxycorticosterone stimulates the collecting tubules in the kidney to continue to excrete potassium in much the same way that aldosterone does. Deoxycorticosterone has about 1/20 of the sodium retaining power of aldosterone and about 1/5 the potassium excreting power of aldosterone (Wikipedia). Deoxycorticosterone can be found throughout all human tissues and has been detected in amniotic fluid and blood. When present in sufficiently high levels, deoxycorticosterone can act as a hypertensive agent and a metabotoxin. A hypertensive agent increases blood pressure and causes the production of more urine. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of deoxycorticosterone are associated with congenital adrenal hyperplasia (CAH) and with adrenal tumors producing deoxycorticosterone (PMID: 20671982). High levels of this mineralocorticoid are associated with resistant hypertension, which can result in polyuria, polydipsia, increased blood volume, edema, and cardiac enlargement. Deoxycorticosterone can be used to treat adrenal insufficiency. In particular, desoxycorticosterone acetate (DOCA) is used as replacement therapy in Addisons disease. Desoxycorticosterol, also known as 21-hydroxy-4-pregnene-3,20-dione or 21-hydroxyprogesterone, is a member of the class of compounds known as 21-hydroxysteroids. 21-hydroxysteroids are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Thus, desoxycorticosterol is considered to be a steroid lipid molecule. Desoxycorticosterol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Desoxycorticosterol can be synthesized from progesterone. Desoxycorticosterol can also be synthesized into 11-deoxycorticosterone-21-hemisuccinate and 5beta-dihydrodeoxycorticosterone. Desoxycorticosterol can be found in rice, which makes desoxycorticosterol a potential biomarker for the consumption of this food product. Desoxycorticosterol can be found primarily in amniotic fluid and blood, as well as throughout all human tissues. In humans, desoxycorticosterol is involved in the steroidogenesis. Desoxycorticosterol is also involved in several metabolic disorders, some of which include corticosterone methyl oxidase I deficiency (CMO I), 21-hydroxylase deficiency (CYP21), corticosterone methyl oxidase II deficiency - CMO II, and 11-beta-hydroxylase deficiency (CYP11B1). Desoxycorticosterol is a non-carcinogenic (not listed by IARC) potentially toxic compound. CONFIDENCE standard compound; INTERNAL_ID 793; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9334; ORIGINAL_PRECURSOR_SCAN_NO 9329 CONFIDENCE standard compound; INTERNAL_ID 793; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9427; ORIGINAL_PRECURSOR_SCAN_NO 9423 CONFIDENCE standard compound; INTERNAL_ID 793; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9386; ORIGINAL_PRECURSOR_SCAN_NO 9384 CONFIDENCE standard compound; INTERNAL_ID 793; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9356; ORIGINAL_PRECURSOR_SCAN_NO 9353 CONFIDENCE standard compound; INTERNAL_ID 793; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9399; ORIGINAL_PRECURSOR_SCAN_NO 9396 CONFIDENCE standard compound; INTERNAL_ID 793; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9378; ORIGINAL_PRECURSOR_SCAN_NO 9376 H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AA - Mineralocorticoids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D008901 - Mineralocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid COVID info from WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Deoxycorticosterone is a steroid hormone produced by the adrenal gland that possesses mineralocorticoid activity and acts as an aldosterone precursor. Deoxycorticosterone is a steroid hormone produced by the adrenal gland that possesses mineralocorticoid activity and acts as an aldosterone precursor.

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].

Raloxifene

C28H27NO4S (473.1661)

Raloxifene is only found in individuals that have used or taken this drug. It is a second generation selective estrogen receptor modulator (SERM) used to prevent osteoporosis in postmenopausal women. It has estrogen agonist effects on bone and cholesterol metabolism but behaves as a complete estrogen antagonist on mammary gland and uterine tissue. [PubChem]. Raloxifene binds to estrogen receptors, resulting in differential expression of multiple estrogen-regulated genes in different tissues. Raloxifene produces estrogen-like effects on bone, reducing resorption of bone and increasing bone mineral density in postmenopausal women, thus slowing the rate of bone loss. The maintenance of bone mass by raloxifene and estrogens is, in part, through the regulation of the gene-encoding transforming growth factor-β3 (TGF-β3), which is a bone matrix protein with antiosteoclastic properties. Raloxifene activates TGF-β3 through pathways that are estrogen receptor-mediated but involve DNA sequences distinct from the estrogen response element. The drug also binds to the estrogen receptor and acts as an estrogen agonist in preosteoclastic cells, which results in the inhibtion of their proliferative capacity. This inhibition is thought to contribute to the drugs effect on bone resorption. Other mechanisms include the suppression of activity of the bone-resorbing cytokine interleukin-6 promoter activity. Raloxifene also antagonizes the effects of estrogen on mammary tissue and blocks uterotrophic responses to estrogen. By competing with estrogens for the estrogen receptors in reproductive tissue, raloxifene prevents the transcriptional activation of genes containing the estrogen response element. As well, raloxifene inhibits the estradiol-dependent proliferation of MCF-7 human mammary tumor cells in vitro. The mechansim of action of raloxifene has not been fully determined, but evidence suggests that the drugs tissue-specific estrogen agonist or antagonist activity is related to the structural differences between the raloxifene-estrogen receptor complex (specifically the surface topography of AF-2) and the estrogen-estrogen receptor complex. Also, the existence of at least 2 estrogen receptors (ERα, ERβ) may contribute to the tissue specificity of raloxifene. CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3671; ORIGINAL_PRECURSOR_SCAN_NO 3667 CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7479; ORIGINAL_PRECURSOR_SCAN_NO 7477 CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3606; ORIGINAL_PRECURSOR_SCAN_NO 3604 CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3605; ORIGINAL_PRECURSOR_SCAN_NO 3603 CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7456; ORIGINAL_PRECURSOR_SCAN_NO 7455 CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7507; ORIGINAL_PRECURSOR_SCAN_NO 7505 CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7491; ORIGINAL_PRECURSOR_SCAN_NO 7487 CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7503; ORIGINAL_PRECURSOR_SCAN_NO 7502 CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7515; ORIGINAL_PRECURSOR_SCAN_NO 7513 CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3597; ORIGINAL_PRECURSOR_SCAN_NO 3594 CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3612; ORIGINAL_PRECURSOR_SCAN_NO 3610 CONFIDENCE standard compound; INTERNAL_ID 236; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3602; ORIGINAL_PRECURSOR_SCAN_NO 3597 G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03X - Other sex hormones and modulators of the genital system > G03XC - Selective estrogen receptor modulators D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D020847 - Estrogen Receptor Modulators D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists 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 COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist CONFIDENCE standard compound; INTERNAL_ID 2754 CONFIDENCE standard compound; INTERNAL_ID 8536 D050071 - Bone Density Conservation Agents C1892 - Chemopreventive Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Raloxifene (Keoxifene) is a benzothiophene-derived selective estrogen receptor modulator (SERM). Raloxifene has estrogen-agonistic effects on bone and lipids and estrogen-antagonistic effects on the breast and uterus. Raloxifene is used for breast cancer and osteoporosis research[1].

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

Spironolactone

C24H32O4S (416.2021)

Latex as found in nature is a milky fluid found in 10\\\% of all flowering plants (angiosperms). It is a complex emulsion consisting of proteins, alkaloids, starches, sugars, oils, tannins, resins, and gums that coagulates on exposure to air. It is usually exuded after tissue injury. In most plants, latex is white, but some have yellow, orange, or scarlet latex. Since the 17th century, latex has been used as a term for the fluid substance in plants. It serves mainly as defense against herbivorous insects. Many people are allergic to latex. [Wikipedia]. A potassium sparing diuretic that acts by antagonism of aldosterone in the distal renal tubules. It is used mainly in the treatment of refractory edema in patients with congestive heart failure, nephrotic syndrome, or hepatic cirrhosis. Its effects on the endocrine system are utilized in the treatments of hirsutism and acne but they can lead to adverse effects. (From Martindale, The Extra Pharmacopoeia, 30th ed, p827) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D000451 - Mineralocorticoid Receptor Antagonists C - Cardiovascular system > C03 - Diuretics > C03D - Aldosterone antagonists and other potassium-sparing agents > C03DA - Aldosterone antagonists C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49186 - Potassium-Sparing Diuretic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics CONFIDENCE standard compound; EAWAG_UCHEM_ID 2902 Spironolactone. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=52-01-7 (retrieved 2024-10-11) (CAS RN: 52-01-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Fosinopril

C30H46NO7P (563.3012)

Fosinopril is a phosphinic acid-containing ester prodrug that belongs to the angiotensin-converting enzyme (ACE) inhibitor class of medications. It is rapidly hydrolyzed to fosinoprilat, its principle active metabolite. Fosinoprilat inhibits ACE, the enzyme responsible for the conversion of angiotensin I (ATI) to angiotensin II (ATII). ATII regulates blood pressure and is a key component of the renin-angiotensin-aldosterone system (RAAS). Fosinopril may be used to treat mild to moderate hypertension, as an adjunct in the treatment of congestive heart failure, and to slow the rate of progression of renal disease in hypertensive individuals with diabetes mellitus and microalbuminuria or overt nephropathy. C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09A - Ace inhibitors, plain > C09AA - Ace inhibitors, plain D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3324

nystatin

C47H75NO17 (925.5035)

A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptomyces species. It is an antifungal antibiotic used for the treatment of topical fungal infections caused by a broad spectrum of fungal pathogens comprising yeast-like and filamentous species. G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AA - Antibiotics A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07A - Intestinal antiinfectives > A07AA - Antibiotics D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AA - Antibiotics D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent D049990 - Membrane Transport Modulators D007476 - Ionophores A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. The keto-form of nystatin A1. CONFIDENCE standard compound; EAWAG_UCHEM_ID 3140

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].

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].

Amiloride

C6H8ClN7O (229.0479)

A pyrazine compound inhibiting sodium reabsorption through sodium channels in renal epithelial cells. This inhibition creates a negative potential in the luminal membranes of principal cells, located in the distal convoluted tubule and collecting duct. Negative potential reduces secretion of potassium and hydrogen ions. Amiloride is used in conjunction with diuretics to spare potassium loss. (From Gilman et al., Goodman and Gilmans The Pharmacological Basis of Therapeutics, 9th ed, p705) D049990 - Membrane Transport Modulators > D026941 - Sodium Channel Blockers > D062686 - Epithelial Sodium Channel Blockers D049990 - Membrane Transport Modulators > D026941 - Sodium Channel Blockers > D062646 - Acid Sensing Ion Channel Blockers C - Cardiovascular system > C03 - Diuretics > C03D - Aldosterone antagonists and other potassium-sparing agents C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49186 - Potassium-Sparing Diuretic C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics KEIO_ID A225; [MS2] KO008833 KEIO_ID A225

Candesartan cilexetil

C33H34N6O6 (610.254)

C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D047228 - Angiotensin II Type 1 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Candesartan Cilexetil (TCV-116) is an angiotensin II receptor inhibitor. Candesartan Cilexetil ameliorates the pulmonary fibrosis and has antiviral and skin wound healing effect. Candesartan Cilexetil can be used for the research of high blood pressure[1][2][3][4][5][6].

salvinorin A

C23H28O8 (432.1784)

D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens A natural product found in Salvia divinorum.

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

Acetovanillone

C9H10O3 (166.063)

Acetovanillone, also known as 4-hydroxy-3-methoxyacetophenone or acetoguaiacon, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Acetovanillone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Acetovanillone is a faint, sweet, and vanillin tasting compound found in corn and garden onion, which makes acetovanillone a potential biomarker for the consumption of these food products. Acetovanillone may be a unique S.cerevisiae (yeast) metabolite. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents D004791 - Enzyme Inhibitors Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5].

Primolut depot

C27H40O4 (428.2926)

CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10390; ORIGINAL_PRECURSOR_SCAN_NO 10389 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10271; ORIGINAL_PRECURSOR_SCAN_NO 10269 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10375; ORIGINAL_PRECURSOR_SCAN_NO 10374 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10383; ORIGINAL_PRECURSOR_SCAN_NO 10381 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10318; ORIGINAL_PRECURSOR_SCAN_NO 10317 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10339; ORIGINAL_PRECURSOR_SCAN_NO 10337 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone

Dantrolene

C14H10N4O5 (314.0651)

Dantrolene is only found in individuals that have used or taken this drug.Chemically, dantrolene is a hydantoin derivative, but does not exhibit antiepileptic activity like other hydantoin derivates such as phenytoin.Dantrolene depresses excitation-contraction coupling in skeletal muscle by binding to the ryanodine receptor 1, and decreasing intracellular calcium concentration. Ryanodine receptors mediate the release of calcium from the sarcoplasmic reticulum, an essential step in muscle contraction. M - Musculo-skeletal system > M03 - Muscle relaxants > M03C - Muscle relaxants, directly acting agents > M03CA - Dantrolene and derivatives D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D002491 - Central Nervous System Agents

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

Pentobarbital

C11H18N2O3 (226.1317)

A short-acting barbiturate that is effective as a sedative and hypnotic (but not as an anti-anxiety) agent and is usually given orally. It is prescribed more frequently for sleep induction than for sedation but, like similar agents, may lose its effectiveness by the second week of continued administration. (From AMA Drug Evaluations Annual, 1994, p236) D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators

Prostaglandin F1a

C20H36O5 (356.2563)

Prostaglandin F1a is derived mainly from Prostaglandin E1, and is metabolized to 6-Keto Prostaglandin F1a. Prostaglandin F1a is excreted directly into the urine. Prostaglandin F1a contracts the circular muscle of the gut in opposition to the Prostaglandins of the E series. Prostaglandin F1a is a cytoprotector, protecting mucosal tissue from damage produced by ulcerogenic stimuli.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 F1a is derived mainly from Prostaglandin E1, and is metabolized to 6-Keto Prostaglandin F1a. Prostaglandin F1a is excreted directly into the urine. Prostaglandin F1a contracts the circular muscle of the gut in opposition to the Prostaglandins of the E series. Prostaglandin F1a is a cytoprotector, protecting mucosal tissue from damage produced by ulcerogenic stimuli.

20alpha-Dihydroprogesterone

C21H32O2 (316.2402)

20alpha-Dihydroprogesterone is a biologically active 20-alpha-reduced metabolite of progesterone. It is converted from progesterone to 20-alpha-hydroxypregn-4-en-3-one by the 20-alpha-hydroxysteroid dehydrogenase in the corpus luteum and the placenta. Progesterone is a C-21 steroid hormone involved in the female menstrual cycle, pregnancy (supports gestation), and embryogenesis of humans and other species. Progesterone belongs to a class of hormones called progestagens, and is the major naturally occurring human progestagen (Wikipedia). During implantation and gestation, progesterone appears to decrease the maternal immune response to allow for the acceptance of the pregnancy. Progesterone decreases contractility of the uterine smooth muscle. The fetus metabolizes placental progesterone in the production of adrenal mineralo- and glucosteroids. A drop in progesterone levels is possibly one step that facilitates the onset of labour. In addition, progesterone inhibits lactation during pregnancy. The fall in progesterone levels following delivery is one of the triggers for milk production (Wikipedia). A biologically active 20-alpha-reduced metabolite of progesterone. It is converted from progesterone to 20-alpha-hydroxypregn-4-en-3-one by the 20-alpha-hydroxysteroid dehydrogenase in the corpus luteum and the placenta. -- Pubchem; Progesterone is a C-21 steroid hormone involved in the female menstrual cycle, pregnancy (supports gestation) and embryogenesis of humans and other species. Progesterone belongs to a class of hormones called progestagens, and is the major naturally occurring human progestagen. -- Wikipedia; During implantation and gestation, progesterone appears to decrease the maternal immune response to allow for the acceptance of the pregnancy. Progesterone decreases contractility of the uterine smooth muscle. The fetus metabolizes placental progesterone in the production of adrenal mineralo- and glucosteroids. A drop in progesterone levels is possibly one step that facilitates the onset of labor. In addition progesterone inhibits lactation during pregnancy. The fall in progesterone levels following delivery is one of the triggers for milk production. -- Wikipedia [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins

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].

L-Name

C7H15N5O4 (233.1124)

D004791 - Enzyme Inhibitors

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].

Acetylcholine

[C7H16NO2]+ (146.1181)

Acetylcholine (ACh) is a neurotransmitter. Acetylcholine in vertebrates is the major transmitter at neuromuscular junctions, autonomic ganglia, parasympathetic effector junctions, a subset of sympathetic effector junctions, and at many sites in the central nervous system. Its physiological and pharmacological effects, metabolism, release, and receptors have been well documented in several species. ACh has been considered an important excitatory neurotransmitter in the carotid body (CB). Various nicotinic and muscarinic ACh receptors are present in both afferent nerve endings and glomus cells. Therefore, ACh can depolarize or hyperpolarize the cell membrane depending on the available receptor type in the vicinity. Binding of ACh to its receptor can create a wide variety of cellular responses including opening cation channels (nicotinic ACh receptor activation), releasing Ca2+ from intracellular storage sites (via muscarinic ACh receptors), and modulating activities of K+ and Ca2+ channels. Interactions between ACh and other neurotransmitters (dopamine, adenosine, nitric oxide) have been known, and they may induce complicated responses. Cholinergic biology in the CB differs among species and even within the same species due to different genetic composition. Development and environment influence cholinergic biology. Pharmacological data clearly indicate that both muscarinic and nicotinic acetylcholine receptors have a role in the encoding of new memories. Localized lesions and antagonist infusions demonstrate the anatomical locus of these cholinergic effects, and computational modeling links the function of cholinergic modulation to specific cellular effects within these regions. Acetylcholine has been shown to increase the strength of afferent input relative to feedback, to contribute to theta rhythm oscillations, activate intrinsic mechanisms for persistent spiking, and increase the modification of synapses. These effects might enhance different types of encoding in different cortical structures. In particular, the effects in entorhinal and perirhinal cortex and hippocampus might be important for encoding new episodic memories. The role of ACh in attention has been repeatedly demonstrated in several tasks. Acetylcholine is linked to response accuracy in voluntary and reflexive attention and also to response speed in reflexive attention. It is well known that those with Attention-deficit/hyperactivity disorders tend to be inaccurate and slow to respond. (PMID:17284361, 17011181, 15556286). Acetylcholine has been found to be a microbial product, urinary acetylcholine is produced by Lactobacillus (PMID:24621061). S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EB - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists Acquisition and generation of the data is financially supported in part by CREST/JST. C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents IPB_RECORD: 232; CONFIDENCE confident structure COVID info from COVID-19 Disease Map Corona-virus KEIO_ID A060 Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

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

Asymmetric dimethylarginine

C8H18N4O2 (202.143)

Asymmetric dimethylarginine (ADMA) is a naturally occurring chemical found in blood plasma. It is a metabolic by-product of continual protein modification processes in the cytoplasm of all human cells. It is closely related to L-arginine, a conditionally-essential amino acid. ADMA interferes with L-arginine in the production of nitric oxide, a key chemical to endothelial and hence cardiovascular health. Asymmetric dimethylarginine is created in protein methylation, a common mechanism of post-translational protein modification. This reaction is catalyzed by an enzyme set called S-adenosylmethionine protein N-methyltransferases (protein methylases I and II). The methyl groups transferred to create ADMA are derived from the methyl group donor S-adenosylmethionine, an intermediate in the metabolism of homocysteine. (Homocysteine is an important blood chemical, because it is also a marker of cardiovascular disease). After synthesis, ADMA migrates into the extracellular space and thence into blood plasma. Asymmetric dimethylarginine is measured using high performance liquid chromatography. ADMA has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). Isolated from broad bean seeds (Vicia faba). NG,NG-Dimethyl-L-arginine is found in many foods, some of which are yellow wax bean, spinach, green zucchini, and white cabbage. D004791 - Enzyme Inhibitors Asymmetric dimethylarginine is an endogenous inhibitor of nitric oxide synthase (NOS), and functions as a marker of endothelial dysfunction in a number of pathological states.

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

2-Thiouracil

C4H4N2OS (128.0044)

CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 819; ORIGINAL_PRECURSOR_SCAN_NO 817 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 814; ORIGINAL_PRECURSOR_SCAN_NO 812 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 803; ORIGINAL_PRECURSOR_SCAN_NO 801 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 815; ORIGINAL_PRECURSOR_SCAN_NO 813 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 831; ORIGINAL_PRECURSOR_SCAN_NO 828 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 817; ORIGINAL_PRECURSOR_SCAN_NO 815 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C471 - Enzyme Inhibitor > C29574 - Nitric Oxide Synthase Inhibitor D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents 2-Thiouracil (Thiouracil) is an antithyroid compound. 2-Thiouracil can function as a highly specific melanoma seeker. 2-Thiouracil is a selective inhibitor of neuronal nitric oxide synthase (nNOS) with a Ki of 20 μM[1][2].

Cetraxate

C17H23NO4 (305.1627)

A cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer 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

Nicorandil

C8H9N3O4 (211.0593)

C - Cardiovascular system > C01 - Cardiac therapy > C01D - Vasodilators used in cardiac diseases COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D018977 - Micronutrients > D014815 - Vitamins Same as: D01810 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Terazosin

C19H25N5O4 (387.1906)

Terazosin is a selective alpha1-antagonist used for treatment of symptoms of benign prostatic hyperplasia (BPH). It also acts to lower blood pressure, so it is a drug of choice for men with hypertension and prostate enlargement. It works by blocking the action of adrenaline on smooth muscle of the bladder and the blood vessel walls. 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

Zafirlukast

C31H33N3O6S (575.209)

Zafirlukast is an oral leukotriene receptor antagonist (LTRA) for the maintenance treatment of asthma, often used in conjunction with an inhaled steroid and/or long-acting bronchodilator. It is available as a tablet and is usually dosed twice daily. Another leukotriene receptor antagonist is montelukast (Singulair), which is usually taken just once daily. Zafirlukast blocks the action of the cysteinyl leukotrienes on the CysLT1 receptors, thus reducing constriction of the airways, build-up of mucus in the lungs and inflammation of the breathing passages. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03D - Other systemic drugs for obstructive airway diseases > R03DC - Leukotriene receptor antagonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D020024 - Leukotriene Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent

Myo-Inositol

C6H12O6 (180.0634)

myo-Inositol is an inositol isoform. Inositol is a derivative of cyclohexane with six hydroxyl groups, making it a polyol. It also is known as a sugar alcohol, having exactly the same molecular formula as glucose or other hexoses. Inositol exists in nine possible stereoisomers, of which cis-1,2,3,5-trans-4,6-cyclohexanehexol, or myo-inositol is the most widely occurring form in nature. The other known inositols include scyllo-inositol, muco-inositol, D-chiro-inositol, L-chiro-inositol, neo-inositol, allo-inositol, epi-inositol and cis-inositol. myo-Inositol is found naturally in many foods (particularly in cereals with high bran content) and can be used as a sweetner as it has half the sweetness of sucrose (table sugar). myo-Inositol was once considered a member of the vitamin B complex and given the name: vitamin B8. However, because it is produced by the human body from glucose, it is not an essential nutrient, and therefore cannot be called a vitamin. myo-Inositol is a precursor molecule for a number of secondary messengers including various inositol phosphates. In addition, inositol/myo-inositol is an important component of the lipids known as phosphatidylinositol (PI) phosphatidylinositol phosphate (PIP). myo-Inositol is synthesized from glucose, via glucose-6-phosphate (G-6-P) in two steps. First, G-6-P is isomerised by an inositol-3-phosphate synthase enzyme to myo-inositol 1-phosphate, which is then dephosphorylated by an inositol monophosphatase enzyme to give free myo-inositol. In humans, myo-inositol is primarily synthesized in the kidneys at a rate of a few grams per day. myo-Inositol can be used in the management of preterm babies who have or are at a risk of infant respiratory distress syndrome. It is also used as a treatment for polycystic ovary syndrome (PCOS). It works by increasing insulin sensitivity, which helps to improve ovarian function and reduce hyperandrogenism. Reduced levels of myo-inositol have been found in the spinal fluid of depressed patients and levels are significantly reduced in brain samples of suicide victims. Of common occurrence in plants and animals . obtained comly. from phytic acid in corn steep liquor. Dietary supplement C26170 - Protective Agent > C1509 - Neuroprotective Agent A - Alimentary tract and metabolism > A11 - Vitamins COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS D-chiro-Inositol is an epimer of myo-inositol found in certain mammalian glycosylphosphatidylinositol protein anchors and inositol phosphoglycans possessing insulin-like bioactivity. D-chiro-Inositol is used clinically for the treatment of polycystic ovary syndrome (PCOS) and diabetes mellitus, which can reduce hyperglycemia and ameliorate insulin resistance[1][2][3]. i-Inositol is a chemical compound related to lipids found in many foods, especially fruits such as cantaloupe and oranges. i-Inositol is a chemical compound related to lipids found in many foods, especially fruits such as cantaloupe and oranges. Scyllo-Inositol, an amyloid inhibitor, potentialy inhibits α-synuclein aggregation. Scyllo-Inositol stabilizes a non-fibrillar non-toxic form of amyloid-β peptide (Aβ42) in vitro, reverses cognitive deficits, and reduces synaptic toxicity and lowers amyloid plaques in an Alzheimer's disease mouse model[1]. Scyllo-Inositol, an amyloid inhibitor, potentialy inhibits α-synuclein aggregation. Scyllo-Inositol stabilizes a non-fibrillar non-toxic form of amyloid-β peptide (Aβ42) in vitro, reverses cognitive deficits, and reduces synaptic toxicity and lowers amyloid plaques in an Alzheimer's disease mouse model[1].

Acenaphthene

C12H10 (154.0782)

9,10-DiHOME

C18H34O4 (314.2457)

9,10-Dihydroxy-12-octadecenoic acid (CAS: 263399-34-4), also known as 9,10-DHOME, is a derivative of linoleic acid diol and has been reported to be toxic in humans tissue preparations. 9,10-DHOME is a naturally occurring proliferator-activated receptor (PPAR) gamma2 ligand, which stimulates adipocytes and inhibits osteoblast differentiation. 9,10-DHOME is the epoxide hydrolase metabolite of the leukotoxin 9,10-EpOME. 9,10-EpOME act as a protoxin, with the corresponding epoxide hydrolase metabolite 9,10-DHOME, specifically exerting toxicity. Both 9,10-EpOME and 9,10-DHOME are shown to have neutrophil chemotactic activity. 9,10-DHOME suppresses the neutrophil respiratory burst by a mechanism distinct from that of respiratory burst inhibitors such as cyclosporin H or lipoxin A4, which inhibit multiple aspects of neutrophil activation (PMID: 12021203, 12127265, 17435320). 9,10-DHOME is found in fruits and can be isolated from the seeds of Cucurbita pepo. 9,10-DHOME is a derivative of linoleic acid diol that have been reported to be toxic in humans tissue preparations. 9,10-DHOME is a naturally occurring proliferator-activated receptor (PPAR) gamma2 ligand, which stimulates adipocytes and inhibits osteoblast differentiation. 9,10-DHOME is the epoxide hydrolase metabolite of the leukotoxin 9,10--EpOME. 9,10-EpOMEs act as a protoxin, with the corresponding epoxide hydrolase 9,10-DiHOME specifically exerting toxicity. Both the 9,10-EpOME and the 9,10-DiHOME are shown to have neutrophil chemotactic activity. 9,10-DiHOME suppress the neutrophil respiratory burst by a mechanism distinct from that of respiratory burst inhibitors such as cyclosporin H or lipoxin A4,which inhibit multiple aspects of neutrophil activation. (PMID: 12021203, 12127265, 17435320) [HMDB]

Lipoxin A4

C20H32O5 (352.225)

Lipoxin A4 (LXA4) was first identified in 1984 by Serhan and colleagues as 5-lipoxygenase interaction product of activated leukocytes. Endogenous transcellular biosynthesis of LXA4 occurs via interaction of leukocytes with epithelium, endothelium or platelets. Lipoxins (LXs) or the lipoxygenase interaction products are generated from arachidonic acid via sequential actions of lipoxygenases and subsequent reactions to give specific trihydroxytetraene-containing eicosanoids. These unique structures are formed during cell-cell interactions and appear to act at both temporal and spatially distinct sites from other eicosanoids produced during the course of inflammatory responses and to stimulate natural resolution. Lipoxin A4 (LXA4) and lipoxin B4 (LXB4) are positional isomers that each possesses potent cellular and in vivo actions. These LX structures are conserved across species. The results of numerous studies reviewed in this work now confirm that they are the first recognized eicosanoid chemical mediators that display both potent anti-inflammatory and pro-resolving actions in vivo in disease models that include rabbit, rat, and mouse systems. LXs act at specific GPCRs as agonists to regulate cellular responses of interest in inflammation and resolution. Aspirin has a direct impact in the LX circuit by triggering the biosynthesis of endogenous epimers of LX, termed the aspirin-triggered 15-epi-LX, that share the potent anti-inflammatory actions of LX. (PMID: 16005201, 16613568). Lipoxin A4 (LXA4) was first identified in 1984 by Serhan and colleagues as 5-lipoxygenase interaction product of activated leukocytes. Endogenous transcellular biosynthesis of LXA4 occurs via interaction of leukocytes with epithelium, endothelium or platelets. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents

Homocarnosine

C10H16N4O3 (240.1222)

Homocarnosine is a normal human metabolite, the brain-specific dipeptide of gamma-aminobutyric acid (GABA) and histidine. (PMID 1266573). Increased concentration of CSF homocarnosine has been found in familial spastic paraplegia. (PMID 842287). Homocarnosinosis (an inherited disorder, OMIM 236130) is characterized by an elevated level of the dipeptide homocarnosine (Hca) in the Cerebrospinal fluid (CSF) and the brain and by carnosinuria and serum carnosinase deficiency, and can co-exist with paraplegia, retinitis pigmentosa, and a progressive mental deficiency. (PMID 3736769). In glial tumors of human brain the content of homocarnosine has been found to be lower than in brain tissue (PMID 1032224), while an increase in content of homocarnosine was observed in brain tissue of animals under experimental trauma of cranium. (PMID 1025883). Homocarnosine is a normal human metabolite, the brain-specific dipeptide of gamma-aminobutyric acid (GABA) and histidine. (PMID 1266573) Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID H013; [MS3] KO008992 KEIO_ID H013; [MS2] KO008991 KEIO_ID H013

phosphoramidon

C23H34N3O10P (543.1982)

A dipeptide isolated from the cultures of Streptomyces tanashiensis. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors KEIO_ID P122

Guanethidine

C10H22N4 (198.1844)

An antihypertensive agent that acts by inhibiting selectively transmission in post-ganglionic adrenergic nerves. It is believed to act mainly by preventing the release of norepinephrine at nerve endings and causes depletion of norepinephrine in peripheral sympathetic nerve terminals as well as in tissues. [PubChem] C - Cardiovascular system > C02 - Antihypertensives > C02C - Antiadrenergic agents, peripherally acting > C02CC - Guanidine derivatives D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents KEIO_ID I063

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

Tolazoline

C10H12N2 (160.1)

A vasodilator that apparently has direct actions on blood vessels and also increases cardiac output. Tolazoline can interact to some degree with histamine, adrenergic, and cholinergic receptors, but the mechanisms of its therapeutic effects are not clear. It is used in treatment of persistent pulmonary hypertension of the newborn. [PubChem] M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators > C04AB - Imidazoline derivatives 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 > D014665 - Vasodilator Agents

MET-enkephalin

C27H35N5O7S (573.2257)

A pentapeptide comprising L-tyrosine, glycine, glycine, L-phenylalanine and L-methionine residues joined in sequence by peptide linkages. It is an endogenous opioid peptide with antitumor, analgesic, and immune-boosting properties. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials, DrugBank C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D018377 - Neurotransmitter Agents > D018847 - Opioid Peptides D018377 - Neurotransmitter Agents > D004745 - Enkephalins C308 - Immunotherapeutic Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Tyr-Gly-Gly-Phe-Met-OH regulates human immune function and inhibits tumor growth via binding to the opioid receptor. Tyr-Gly-Gly-Phe-Met-OH regulates human immune function and inhibits tumor growth via binding to the opioid receptor.

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

Gardenoside

C17H24O11 (404.1319)

A cyclopentapyran that is 7-deoxyloganin with a methyl and hydrogen replaced by hydroxy and hydroxymethyl groups at position 7. Gardenoside is a natural product found in Gardenia jasminoides, Catunaregam obovata, and other organisms with data available. Gardenoside is a natural compound found in Gardenia fruits, with hepatoprotective properties. Gardenoside suppresses the pain of chronic constriction injury by regulating the P2X3 and P2X7 receptors. Gardenoside has an inhibitory effect on free fatty acids (FFA)-induced cellular steatosis[1][2]. Gardenoside is a natural compound found in Gardenia fruits, with hepatoprotective properties. Gardenoside suppresses the pain of chronic constriction injury by regulating the P2X3 and P2X7 receptors. Gardenoside has an inhibitory effect on free fatty acids (FFA)-induced cellular steatosis[1][2]. Gardenoside is a natural compound found in Gardenia fruits, with hepatoprotective properties. Gardenoside suppresses the pain of chronic constriction injury by regulating the P2X3 and P2X7 receptors. Gardenoside has an inhibitory effect on free fatty acids (FFA)-induced cellular steatosis[1][2].

Chelerythrine

C21H18NO4+ (348.1236)

Chelerythrine is a benzophenanthridine alkaloid isolated from the root of Zanthoxylum simulans, Chelidonium majus L., and other Papaveraceae. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an antibacterial agent and an antineoplastic agent. It is a benzophenanthridine alkaloid and an organic cation. A benzophenanthridine alkaloid evaluated as a kinase-inhibitor. Chelerythrine is a natural product found in Zanthoxylum fagara, Zanthoxylum mayu, and other organisms with data available. Chelerythrine is a benzophenanthridine alkaloid extracted from the plant Greater celandine (Chelidonium majus). It is a potent, selective, and cell-permeable protein kinase C inhibitor. See also: Sanguinaria canadensis root (part of); Chelidonium majus flowering top (part of). A benzophenanthridine alkaloid isolated from the root of Zanthoxylum simulans, Chelidonium majus L., and other Papaveraceae. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000970 - Antineoplastic Agents

Bufogein

C24H32O4 (384.23)

Bufogenin is a steroid lactone of Chan su (toad venom), a Chinese medicine obtained from the skin venom gland of toads. A specific Na/K-ATPase protein inhibitor, it is used as a cardiotonic and central nervous system (CNS) respiratory agent, an analgesic and anesthetic, and as a remedy for ulcers. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a steroid lactone and an epoxy steroid. It is functionally related to a bufanolide. Resibufogenin is a natural product found in Sclerophrys mauritanica, Bufo gargarizans, and other organisms with data available. Bufogenin is a bufadienolide toxin originally isolated from the venom of the Chinese toad Bufo gargarizans; it is also one of the glycosides in the traditional Chinese medicine ChanSu, with potential cardiotonic activity. Although the mechanism of action of bufogenin is still under investigation, this agent is a specific Na+/K+-ATPase inhibitor and has been shown to reduce blood pressure in a rat model of preeclampsia. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides D002317 - Cardiovascular Agents C471 - Enzyme Inhibitor Resibufogenin is a component of cinobufogenin and has the function of inhibiting oxidative stress and tumor regeneration. Resibufogenin is a component of cinobufogenin and has the function of inhibiting oxidative stress and tumor regeneration.

Prostaglandin I2

C20H32O5 (352.225)

Prostaglandin I2 or prostacyclin (or PGI2) is a member of the family of lipid molecules known as eicosanoids. It is produced in endothelial cells from prostaglandin H2 (PGH2) by the action of the enzyme prostacyclin synthase. It is a powerful vasodilator and inhibits platelet aggregation. Prostaglandin I2 is the main prostaglandin synthesized by the blood vessel wall. This suggests that it may play an important role in limiting platelet-mediated thrombosis. In particular, prostacyclin (PGI2) chiefly prevents formation of the platelet plug involved in primary hemostasis (a part of blood clot formation). The sodium salt (known as epoprostenol) has been used to treat primary pulmonary hypertension. Prostacyclin (PGI2) is released by healthy endothelial cells and performs its function through a paracrine signaling cascade that involves G protein-coupled receptors on nearby platelets and endothelial cells. The platelet Gs protein-coupled receptor (prostacyclin receptor) is activated when it binds to PGI2. This activation, in turn, signals adenylyl cyclase to produce cAMP. cAMP goes on to inhibit any undue platelet activation (in order to promote circulation) and also counteracts any increase in cytosolic calcium levels which would result from thromboxane A2 (TXA2) binding (leading to platelet activation and subsequent coagulation). PGI2 also binds to endothelial prostacyclin receptors and in the same manner raise cAMP levels in the cytosol. This cAMP then goes on to activate protein kinase A (PKA). PKA then continues the cascade by inhibiting myosin light-chain kinase which leads to smooth muscle relaxation and vasodilation. Notably, PGI2 and TXA2 work as antagonists. PGI2 is stable in basic buffers (pH=8), but it is rapidly hydrolyzed to 6-keto PGF1alpha in neutral or acidic solutions. The half-life is short both in vivo and in vitro, ranging from 30 seconds to a few minutes. PGI2 is administered by continuous infusion in humans for the treatment of idiopathic pulmonary hypertension.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 I2 or prostacyclin (or PGI2) is a member of the family of lipid molecules known as eicosanoids. It is produced in endothelial cells from prostaglandin H2 (PGH2) by the action of the enzyme prostacyclin synthase. It is a powerful vasodilator and inhibits platelet aggregation. Prostaglandin I2 is the main prostaglandin synthesized by the blood vessel wall. This suggests that it may play an important role in limiting platelet-mediated thrombosis. In particular, prostacyclin (PGI2) chiefly prevents formation of the platelet plug involved in primary hemostasis (a part of blood clot formation). The sodium salt (known as epoprostenol) has been used to treat primary pulmonary hypertension. Prostacyclin (PGI2) is released by healthy endothelial cells and performs its function through a paracrine signaling cascade that involves G protein-coupled receptors on nearby platelets and endothelial cells. The platelet Gs protein-coupled receptor (prostacyclin receptor) is activated when it binds to PGI2. This activation, in turn, signals adenylyl cyclase to produce cAMP. cAMP goes on to inhibit any undue platelet activation (in order to promote circulation) and also counteracts any increase in cytosolic calcium levels which would result from thromboxane A2 (TXA2) binding (leading to platelet activation and subsequent coagulation). PGI2 also binds to endothelial prostacyclin receptors and in the same manner raise cAMP levels in the cytosol. This cAMP then goes on to activate protein kinase A (PKA). PKA then continues the cascade by inhibiting myosin light-chain kinase which leads to smooth muscle relaxation and vasodilation. Notably, PGI2 and TXA2 work as antagonists. PGI2 is stable in basic buffers (pH=8), but it is rapidly hydrolyzed to 6-keto PGF1alpha in neutral or acidic solutions. The half-life is short both in vivo and in vitro, ranging from 30 seconds to a few minutes. PGI2 is administered by continuous infusion in humans for the treatment of idiopathic pulmonary hypertension. B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents C78568 - Prostaglandin Analogue Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Penicillamine

C5H11NO2S (149.051)

Penicillamine is only found in individuals that have used or taken this drug. It is the most characteristic degradation product of the penicillin antibiotics. It is used as an antirheumatic and as a chelating agent in Wilsons disease. [PubChem]Penicillamine is a chelating agent recommended for the removal of excess copper in patients with Wilsons disease. From in vitro studies which indicate that one atom of copper combines with two molecules of penicillamine. Penicillamine also reduces excess cystine excretion in cystinuria. This is done, at least in part, by disulfide interchange between penicillamine and cystine, resulting in formation of penicillamine-cysteine disulfide, a substance that is much more soluble than cystine and is excreted readily. Penicillamine interferes with the formation of cross-links between tropocollagen molecules and cleaves them when newly formed. The mechanism of action of penicillamine in rheumatoid arthritis is unknown although it appears to suppress disease activity. Unlike cytotoxic immunosuppressants, penicillamine markedly lowers IgM rheumatoid factor but produces no significant depression in absolute levels of serum immunoglobulins. Also unlike cytotoxic immunosuppressants which act on both, penicillamine in vitro depresses T-cell activity but not B-cell activity. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01C - Specific antirheumatic agents > M01CC - Penicillamine and similar agents C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor > C1971 - Angiogenesis Activator Inhibitor D064449 - Sequestering Agents > D002614 - Chelating Agents D020011 - Protective Agents > D000931 - Antidotes D018501 - Antirheumatic Agents Penicillamine (D-(-)-Penicillamine) is a penicillin metabolic degradation product, can be used as a heavy metal chelator. Penicillamine increases free copper and enhances oxidative stress. Penicillamine has effect of seizures through nitric oxide/NMDA pathways. Penicillamine is a potential immune modulator. Penicillamine can be used for the research of Wilson disease, rheumatoid arthritis, and cystinuria[1][2][3][4].

Naadp

[C21H28N6O18P3]+ (745.0673)

L-Formylkynurenine

C11H12N2O4 (236.0797)

This compound belongs to the family of Butyrophenones. These are compounds containing 1-phenylbutan-1-one moiety.

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

Oxygen

O2 (31.9898)

Oxygen is the third most abundant element in the universe after hydrogen and helium and the most abundant element by mass in the Earths crust. Diatomic oxygen gas constitutes 20.9\\% of the volume of air. All major classes of structural molecules in living organisms, such as proteins, carbohydrates, and fats, contain oxygen, as do the major inorganic compounds that comprise animal shells, teeth, and bone. Oxygen in the form of O2 is produced from water by cyanobacteria, algae and plants during photosynthesis and is used in cellular respiration for all living organisms. Green algae and cyanobacteria in marine environments provide about 70\\% of the free oxygen produced on earth and the rest is produced by terrestrial plants. Oxygen is used in mitochondria to help generate adenosine triphosphate (ATP) during oxidative phosphorylation. For animals, a constant supply of oxygen is indispensable for cardiac viability and function. To meet this demand, an adult human, at rest, inhales 1.8 to 2.4 grams of oxygen per minute. This amounts to more than 6 billion tonnes of oxygen inhaled by humanity per year. At a resting pulse rate, the heart consumes approximately 8-15 ml O2/min/100 g tissue. This is significantly more than that consumed by the brain (approximately 3 ml O2/min/100 g tissue) and can increase to more than 70 ml O2/min/100 g myocardial tissue during vigorous exercise. As a general rule, mammalian heart muscle cannot produce enough energy under anaerobic conditions to maintain essential cellular processes; thus, a constant supply of oxygen is indispensable to sustain cardiac function and viability. However, the role of oxygen and oxygen-associated processes in living systems is complex, and they and can be either beneficial or contribute to cardiac dysfunction and death (through reactive oxygen species). Reactive oxygen species (ROS) are a family of oxygen-derived free radicals that are produced in mammalian cells under normal and pathologic conditions. Many ROS, such as the superoxide anion (O2-)and hydrogen peroxide (H2O2), act within blood vessels, altering mechanisms mediating mechanical signal transduction and autoregulation of cerebral blood flow. Reactive oxygen species are believed to be involved in cellular signaling in blood vessels in both normal and pathologic states. The major pathway for the production of ROS is by way of the one-electron reduction of molecular oxygen to form an oxygen radical, the superoxide anion (O2-). Within the vasculature there are several enzymatic sources of O2-, including xanthine oxidase, the mitochondrial electron transport chain, and nitric oxide (NO) synthases. Studies in recent years, however, suggest that the major contributor to O2- levels in vascular cells is the membrane-bound enzyme NADPH-oxidase. Produced O2- can react with other radicals, such as NO, or spontaneously dismutate to produce hydrogen peroxide (H2O2). In cells, the latter reaction is an important pathway for normal O2- breakdown and is usually catalyzed by the enzyme superoxide dismutase (SOD). Once formed, H2O2 can undergo various reactions, both enzymatic and nonenzymatic. The antioxidant enzymes catalase and glutathione peroxidase act to limit ROS accumulation within cells by breaking down H2O2 to H2O. Metabolism of H2O2 can also produce other, more damaging ROS. For example, the endogenous enzyme myeloperoxidase uses H2O2 as a substrate to form the highly reactive compound hypochlorous acid. Alternatively, H2O2 can undergo Fenton or Haber-Weiss chemistry, reacting with Fe2+/Fe3+ ions to form toxic hydroxyl radicals (-.OH). (PMID: 17027622, 15765131) [HMDB]. Oxygen is found in many foods, some of which are soy bean, watermelon, sweet basil, and spinach. Oxygen is the third most abundant element in the universe after hydrogen and helium and the most abundant element by mass in the Earths crust. Diatomic oxygen gas constitutes 20.9\\% of the volume of air. All major classes of structural molecules in living organisms, such as proteins, carbohydrates, and fats, contain oxygen, as do the major inorganic compounds that comprise animal shells, teeth, and bone. Oxygen in the form of O2 is produced from water by cyanobacteria, algae and plants during photosynthesis and is used in cellular respiration for all living organisms. Green algae and cyanobacteria in marine environments provide about 70\\% of the free oxygen produced on earth and the rest is produced by terrestrial plants. Oxygen is used in mitochondria to help generate adenosine triphosphate (ATP) during oxidative phosphorylation. For animals, a constant supply of oxygen is indispensable for cardiac viability and function. To meet this demand, an adult human, at rest, inhales 1.8 to 2.4 grams of oxygen per minute. This amounts to more than 6 billion tonnes of oxygen inhaled by humanity per year. At a resting pulse rate, the heart consumes approximately 8-15 ml O2/min/100 g tissue. This is significantly more than that consumed by the brain (approximately 3 ml O2/min/100 g tissue) and can increase to more than 70 ml O2/min/100 g myocardial tissue during vigorous exercise. As a general rule, mammalian heart muscle cannot produce enough energy under anaerobic conditions to maintain essential cellular processes; thus, a constant supply of oxygen is indispensable to sustain cardiac function and viability. However, the role of oxygen and oxygen-associated processes in living systems is complex, and they and can be either beneficial or contribute to cardiac dysfunction and death (through reactive oxygen species). Reactive oxygen species (ROS) are a family of oxygen-derived free radicals that are produced in mammalian cells under normal and pathologic conditions. Many ROS, such as the superoxide anion (O2-)and hydrogen peroxide (H2O2), act within blood vessels, altering mechanisms mediating mechanical signal transduction and autoregulation of cerebral blood flow. Reactive oxygen species are believed to be involved in cellular signaling in blood vessels in both normal and pathologic states. The major pathway for the production of ROS is by way of the one-electron reduction of molecular oxygen to form an oxygen radical, the superoxide anion (O2-). Within the vasculature there are several enzymatic sources of O2-, including xanthine oxidase, the mitochondrial electron transport chain, and nitric oxide (NO) synthases. Studies in recent years, however, suggest that the major contributor to O2- levels in vascular cells is the membrane-bound enzyme NADPH-oxidase. Produced O2- can react with other radicals, such as NO, or spontaneously dismutate to produce hydrogen peroxide (H2O2). In cells, the latter reaction is an important pathway for normal O2- breakdown and is usually catalyzed by the enzyme superoxide dismutase (SOD). Once formed, H2O2 can undergo various reactions, both enzymatic and nonenzymatic. The antioxidant enzymes catalase and glutathione peroxidase act to limit ROS accumulation within cells by breaking down H2O2 to H2O. Metabolism of H2O2 can also produce other, more damaging ROS. For example, the endogenous enzyme myeloperoxidase uses H2O2 as a substrate to form the highly reactive compound hypochlorous acid. Alternatively, H2O2 can undergo Fenton or Haber-Weiss chemistry, reacting with Fe2+/Fe3+ ions to form toxic hydroxyl radicals (-.OH). (PMID: 17027622, 15765131). V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AN - Medical gases

Calcium

Ca+2 (39.9626)

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].

3-Hydroxy-3-methylglutaryl-CoA

C27H44N7O20P3S (911.1575)

3-Hydroxy-3-methylglutaryl-CoA (HMG-CoA) (CAS: 1553-55-5) is formed when acetyl-CoA condenses with acetoacetyl-CoA in a reaction that is catalyzed by the enzyme HMG-CoA synthase in the mevalonate pathway or mevalonate-dependent (MAD) route, an important cellular metabolic pathway present in virtually all organisms. HMG-CoA reductase (EC 1.1.1.34) inhibitors, more commonly known as statins, are cholesterol-lowering drugs that have been widely used for many years to reduce the incidence of adverse cardiovascular events. HMG-CoA reductase catalyzes the rate-limiting step in the mevalonate pathway and these agents lower cholesterol by inhibiting its synthesis in the liver and in peripheral tissues. Androgen also stimulates lipogenesis in human prostate cancer cells directly by increasing transcription of the fatty acid synthase and HMG-CoA-reductase genes (PMID: 14689582). (s)-3-hydroxy-3-methylglutaryl-coa, also known as hmg-coa or hydroxymethylglutaroyl coenzyme a, is a member of the class of compounds known as (s)-3-hydroxy-3-alkylglutaryl coas (s)-3-hydroxy-3-alkylglutaryl coas are 3-hydroxy-3-alkylglutaryl-CoAs where the 3-hydroxy-3-alkylglutaryl component has (S)-configuration. Thus, (s)-3-hydroxy-3-methylglutaryl-coa is considered to be a fatty ester lipid molecule (s)-3-hydroxy-3-methylglutaryl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (s)-3-hydroxy-3-methylglutaryl-coa can be found in a number of food items such as watercress, burdock, spirulina, and chicory, which makes (s)-3-hydroxy-3-methylglutaryl-coa a potential biomarker for the consumption of these food products (s)-3-hydroxy-3-methylglutaryl-coa may be a unique S.cerevisiae (yeast) metabolite.

Superoxide

O2- (31.9898)

Superoxide is the anionic form O2. It is important as the product of the one-electron reduction of dioxygen (oxygen gas), which occurs widely in nature. With one unpaired electron, the superoxide ion is a free radical. It is also paramagnetic. The biological toxicity of superoxide is due to its capacity to inactivate iron-sulfur cluster containing enzymes (which are critical in a wide variety of metabolic pathways), thereby liberating free iron in the cell, which can undergo fenton-chemistry and generate the highly reactive hydroxyl radical. In its HO2 form, superoxide can also initiate lipid peroxidation of polyunsaturated fatty acids. It also reacts with carbonyl compounds and halogenated carbons to create toxic peroxy radicals. As such, superoxide is a main cause of oxidative stress. Highly reactive compounds produced when oxygen is reduced by a single electron. In biological systems, they may be generated during the normal catalytic function of a number of enzymes and during the oxidation of hemoglobin to Methemoglobin. Because superoxide is toxic, nearly all organisms living in the presence of oxygen contain isoforms of the superoxide scavenging enzyme, superoxide dismutase, or SOD. SOD is an extremely efficient enzyme; it catalyzes the neutralization of superoxide nearly as fast as the two can diffuse together spontaneously in solution. Genetic inactivation ("knockout") of SOD produces deleterious phenotypes in organisms ranging from bacteria to mice. The latter species dies around 21 days after birth if the mitochondrial variant of SOD (Mn-SOD) is inactivated, and suffers from multiple pathologies, including reduced lifespan, liver cancer, muscle atrophy, cataracts and female infertility when the cytoplasmic (Cu, Zn -SOD) variant is inactivated. With one unpaired electron, the superoxide ion is a free radical and therefore paramagnetic. In living organisms, superoxide dismutase protects the cell from the deleterious effects of superoxides. Superoxide is the anionic form O2. It is important as the product of the one-electron reduction of dioxygen (oxygen gas), which occurs widely in nature. With one unpaired electron, the superoxide ion is a free radical. It is also paramagnetic. The biological toxicity of superoxide is due to its capacity to inactivate iron-sulfur cluster containing enzymes (which are critical in a wide variety of metabolic pathways), thereby liberating free iron in the cell, which can undergo fenton-chemistry and generate the highly reactive hydroxyl radical. In its HO2 form, superoxide can also initiate lipid peroxidation of polyunsaturated fatty acids. It also reacts with carbonyl compounds and halogenated carbons to create toxic peroxy radicals. As such, superoxide is a main cause of oxidative stress.; Highly reactive compounds produced when oxygen is reduced by a single electron. In biological systems, they may be generated during the normal catalytic function of a number of enzymes and during the oxidation of hemoglobin to Methemoglobin. D009676 - Noxae > D016877 - Oxidants > D013481 - Superoxides D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides

Pepstatin

C34H63N5O9 (685.4626)

D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D010436 - Pepstatins C471 - Enzyme Inhibitor > C783 - Protease Inhibitor Pepstatin (Pepstatin A) is a specific, orally active aspartic protease inhibitor produced by actinomycetes, with IC50s of 4.5 nM, 6.2 nM, 150 nM, 290 nM, 520 nM and 260 nM for hemoglobin-pepsin, hemoglobin-proctase, casein-pepsin, casein-proctase, casein-acid protease and hemoglobin-acid protease, respectively. Pepstatin also inhibits HIV protease[1][2]. Pepstatin (Pepstatin A) is a specific, orally active aspartic protease inhibitor produced by actinomycetes, with IC50s of 4.5 nM, 6.2 nM, 150 nM, 290 nM, 520 nM and 260 nM for hemoglobin-pepsin, hemoglobin-proctase, casein-pepsin, casein-proctase, casein-acid protease and hemoglobin-acid protease, respectively. Pepstatin also inhibits HIV protease[1][2].

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]

Aacocf3

C21H31F3O (356.2327)

D004791 - Enzyme Inhibitors

Kallidin

C56H85N17O12 (1187.6563)

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

Ethyl carbamate

C3H7NO2 (89.0477)

Ethyl carbamate, also known as aethylurethan or uretan, belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2. Ethyl carbamate has been detected, but not quantified, in alcoholic beverages. This could make ethyl carbamate a potential biomarker for the consumption of these foods. Ethyl carbamate is formally rated as a probable carcinogen (by IARC 2A) and is also a potentially toxic compound. It is readily absorbed from the gastrointestinal tract and the skin. It also tends to induce specific mutations in the Kras oncogene in codon 61 of exon 2 including A:T transversions and A-->G transitions in the second base and A-->T transversions in the third base. Urethane, formerly marketed as an inactive ingredient in Profenil injection, was determined to be carcinogenic and was removed from the Canadian, US, and UK markets in 1963. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. In case of contact with eyes, irrigate opened eyes for several minutes under running water. Metabolism is mediated by cytochrome P450 2E1. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D009676 - Noxae > D002273 - Carcinogens D000970 - Antineoplastic Agents Urethane (Ethyl carbamate), the ethyl ester of carbamic acid, is a byproduct of fermentation found in various food products. Urethane has the ability to suppress bacterial, protozoal, sea urchin egg, and plant tissue growth in vitro[1]. Urethane (Ethyl carbamate), the ethyl ester of carbamic acid, is a byproduct of fermentation found in various food products. Urethane has the ability to suppress bacterial, protozoal, sea urchin egg, and plant tissue growth in vitro[1].

(2-Mercaptomethyl-3-phenyl-propionyl)-glycine

C12H15NO3S (253.0773)

D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors

Maltohexaose

C36H62O31 (990.3275)

Maltohexaose is a polysaccharide with 6 units of glucose and can be classified as a maltodextrin. Maltodextrin is a polysaccharide that is used as a food additive. It is produced from starch by partial hydrolysis and is usually found as a creamy-white hygroscopic spray-dried powder. Maltodextrin is easily digestible, being absorbed as rapidly as glucose, and might be either moderately sweet or almost flavourless. It is commonly used for the production of natural sodas and candy such as SweeTarts. Maltodextrin consists of D-glucose units connected in chains of variable length. The glucose units are primarily linked with α(1→4) glycosidic bonds. Maltodextrin is typically composed of a mixture of chains that vary from three to nineteen glucose units long. Maltodextrins are classified by DE (dextrose equivalent) and have a DE between 3 to 20. The higher the DE value, the shorter the glucose chains, and the higher the sweetness and solubility. Above DE 20, the European Unions CN code calls it glucose syrup, at DE 10 or lower the customs CN code nomenclature classifies maltodextrins as dextrins (Wikipedia). A 1,4-alpha-D-glucan reacts with H2O to produce maltohexaose. alpha-Amylase is responsible for catalyzing this reaction. Alpha-maltohexaose is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. Maltohexaose is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose is a natural product found in Homo sapiens and Bos taurus with data available. Constituent of corn starch. Amylolysis production from starch. Maltooligosaccharide mixtures are important food additives (sweeteners, gelling agents and viscosity modifiers) A maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. Maltohexaose is a natural saccharide, and can be produced from amylose, amylopectin and whole starch. Maltohexaose is a natural saccharide, and can be produced from amylose, amylopectin and whole starch.

staurosporine

C28H26N4O3 (466.2005)

C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor D004791 - Enzyme Inhibitors Staurosporine is a potent, ATP-competitive and non-selective inhibitor of protein kinases with IC50s of 6 nM, 15 nM, 2 nM, and 3 nM for PKC, PKA, c-Fgr, and Phosphorylase kinase respectively. Staurosporine also inhibits TAOK2 with an IC50 of 3 μM. Staurosporine is an apoptosis inducer[1][2][3][4][5].

Tos-phe-CH2CL

C17H18ClNO3S (351.0696)

D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015842 - Serine Proteinase Inhibitors D009676 - Noxae > D000477 - Alkylating Agents > D000590 - Amino Acid Chloromethyl Ketones D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors

Questiomycin A

C12H8N2O2 (212.0586)

Questiomycin A, also known as 2-aminophenoxazin-3-one (APO), is found in mushrooms such as Calocybe gambosa (St Georges mushroom). 2-Aminophenoxazin-3-one is a benzoxazinoid metabolite. It was found excreted in the feces of rats that were fed a rye bread-based diet which makes this compound a potential fecal biomarker of whole grain intake (PMID: 23113707).

3,5-Cyclic dGMP

C10H12N5O6P (329.0525)

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

Adenosine tetraphosphate

C10H17N5O16P4 (586.9621)

Adenosine 5 tetraphosphate, Ap4, is a natural nucleotide present in many biological systems. This nucleotide has been found as a constituent of the nucleotide pool present in the aqueous humor of a number of mammals and appears to act as a regulator of intraocular pressure (PMID: 14600249). AP4 may also play a significant role in the physiological regulation of vascular tone (PMID: 8599250). The plasma concentration of AP4 is in the nanomolar range. Technically adenosine tetraphosphate is condensation product of adenosine with tetraphosphoric acid at the 5 position. Acetyl coenzyme A (CoA) synthetase (EC 6.2.1.1) catalyzes the synthesis of adenosine 5-tetraphosphate (P4A) and adenosine 5-pentaphosphate (p5A) from ATP and tri- or tetrapolyphosphate (P3 or P4). [HMDB] Adenosine 5 tetraphosphate, Ap4, is a natural nucleotide present in many biological systems. This nucleotide has been found as a constituent of the nucleotide pool present in the aqueous humor of a number of mammals and appears to act as a regulator of intraocular pressure (PMID: 14600249). AP4 may also play a significant role in the physiological regulation of vascular tone (PMID: 8599250). The plasma concentration of AP4 is in the nanomolar range. Technically adenosine tetraphosphate is condensation product of adenosine with tetraphosphoric acid at the 5 position. Acetyl coenzyme A (CoA) synthetase (EC 6.2.1.1) catalyzes the synthesis of adenosine 5-tetraphosphate (P4A) and adenosine 5-pentaphosphate (p5A) from ATP and tri- or tetrapolyphosphate (P3 or P4).

Phorbol-12

C28H40O8 (504.2723)

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

Androst-5-ene-3beta,17beta-diol

C19H30O2 (290.2246)

5-Androstenediol is a direct metabolite of the most abundant steroid produced by the human adrenal cortex, dehydroepiandrosterone (DHEA). 5-Androstenediol is less androgenic than 4-androstenediol, and stimulates the immune system. When administered to rats in vivo, 5-androstenediol has approximately 1/70 the androgenicity of DHEA, 1/185 the androgenicity of androstenedione, and 1/475 the androgenicity of testosterone (Wikipedia). Because it induces production of white blood cells and platelets, 5-androstenediol is being developed as a radiation countermeasure as Neumune (HE2100). An intermediate in testosterone biosynthesis, found in the testis or the adrenal glands. 5-Androstenediol, derived from dehydroepiandrosterone by the reduction of the 17-keto group (17-hydroxysteroid dehydrogenases), is converted to testosterone by the oxidation of the 3-beta hydroxyl group to a 3-keto group (3-fydroxysteroid dehydrogenase). Androstenediol is a term used to refer to two different steroids with molecular weights of 290.44: 4-androstenediol (4-androstene-3beta,17beta-diol) and 5-androstenediol (5-androstene-3beta,17beta-diol). 4-Androstenediol is closer to testosterone structurally, and has androgenic effects. 5-Androstenediol is a direct metabolite of the most abundant steroid produced by the human adrenal cortex, dehydroepiandrosterone (DHEA). 5-Androstenediol is less androgenic than 4-androstenediol, and stimulates the immune system. When administered to rats in vivo, 5-androstenediol has approximately 1/70 the androgenicity of DHEA, 1/185 the androgenicity of androstenedione, and 1/475 the androgenicity of testosterone (Coffey, 1988). Because it induces production of white blood cells and platelets, 5-androstenediol is being developed as a radiation countermeasure as Neumune(HE2100). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid

15-Keto-prostaglandin E2

C20H30O5 (350.2093)

15-keto-PGE2 is one of the prostaglandin E2 metabolites. (PMID 7190512). It is a degradation product produced by 15-hydroxy prostaglandin dehydrogenase (PGDH or 15-PGDH). Dinoprostone is a naturally occurring prostaglandin E2 (PGE2) and the most common and most biologically active of the mammalian prostaglandins. It has important effects in labour and also stimulates osteoblasts to release factors which stimulate bone resorption by osteoclasts (a type of bone cell that removes bone tissue by removing the bones mineralized matrix). PGE2 has been shown to increase vasodilation and cAMP production, to enhance the effects of bradykinin and histamine, to induce uterine contractions and to activate platelet aggregation. PGE2 is also responsible for maintaining the open passageway of the fetal ductus arteriosus; decreasing T-cell proliferation and lymphocyte migration and activating the secretion of IL-1alpha and IL-2. PGE2 exhibits both pro- and anti-inflammatory effects, particularly on dendritic cells (DC). Depending on the nature of maturation signals, PGE2 has different and sometimes opposite effects on DC biology. PGE2 exerts an inhibitory action, reducing the maturation of DC and their ability to present antigen. PGE2 has also been shown to stimulate DC and promote IL-12 production when given in combination with TNF-alpha. PGE2 is an environmentally bioactive substance. Its action is prolonged and sustained by other factors especially IL-10. It modulates the activities of professional DC by acting on their differentiation, maturation and their ability to secrete cytokines. PGE2 is a potent inducer of IL-10 in bone marrow-derived DC (BM-DC), and PGE2-induced IL-10 is a key regulator of the BM-DC pro-inflammatory phenotype. (PMID: 16978535). 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. 15-keto-PGE2 is one of the prostaglandin E2 metabolites. (PMID 7190512). It is a degradation product produced by 15-hydroxy prostaglandin dehydrogenase (PGDH or 15-PGDH)

3b,5a,6b-Cholestanetriol

C27H48O3 (420.3603)

3b,5a,6b-Cholestanetriol is a product of cholesterol oxidation found in human plasma. D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D009676 - Noxae > D000963 - Antimetabolites

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)

11-Dehydro-thromboxane B2

C20H32O6 (368.2199)

11-Dehydro-thromboxane B2, a stable thromboxane metabolite, is a full agonist of chemoattractant receptor-homologous molecule expressed on TH2 cells (CRTH2) in human eosinophils and basophils. Given its production in the allergic lung, antagonism of the 11-dehydro- thromboxane B2/CRTH2axis may be of therapeutic relevance. (PMID 14668348)Thromboxanes 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. 11-Dehydro-thromboxane B2, a stable thromboxane metabolite, is a full agonist of chemoattractant receptor-homologous molecule expressed on TH2 cells (CRTH2) in human eosinophils and basophils. Given its production in the allergic lung, antagonism of the 11-dehydro- thromboxane B2/CRTH2axis may be of therapeutic relevance. (PMID 14668348)

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].

Cyclohexaneacetic acid, 4-[4-[6-(aminocarbonyl)-3,5-dimethyl-2-pyrazinyl]phenyl]-, trans-

H2O3P+ (80.9742)

Carboprost Tromethamine

C21H36O5 (368.2563)

Carboprost Tromethamine is only found in individuals that have used or taken this drug. It is a nonsteroidal abortifacient agent that is effective in both the first and second trimesters of pregnancy. [PubChem]Carboprost is a synthetic prostaglandin. It binds the prostaglandin E2 receptor, causing myometrial contractions, casuing the induction of labour or the expulsion of the placenta. Prostaglandins occur naturally in the body and act at several sites in the body including the womb (uterus). They act on the muscles of the womb, causing them to contract. 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

Desmopressin

C46H64N14O12S2 (1068.4269)

Desmopressin is a chemical that is similar to Antidiuretic Hormone (ADH) which is found naturally in the body. It increases urine concentration and decreases urine production. Desmopressin is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions, allowing you to sleep through the night without awakening to urinate. It is also used to treat specific types of diabetes insipidus and conditions after head injury or pituitary surgery. H - Systemic hormonal preparations, excl. sex hormones and insulins > H01 - Pituitary and hypothalamic hormones and analogues > H01B - Posterior pituitary lobe hormones > H01BA - Vasopressin and analogues C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C80212 - Antidiuretic Hormone Analogue D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D014667 - Vasopressins D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D006401 - Hematologic Agents > D003029 - Coagulants > D006490 - Hemostatics D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D050034 - Antidiuretic Agents

Tranylcypromine

C9H11N (133.0891)

A propylamine formed from the cyclization of the side chain of amphetamine. This monoamine oxidase inhibitor is effective in the treatment of major depression, dysthymic disorder, and atypical depression. It also is useful in panic and phobic disorders. (From AMA Drug Evaluations Annual, 1994, p311) N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors

Streptozocin

C8H15N3O7 (265.091)

Streptozocin is only found in individuals that have used or taken this drug.It is an antibiotic that is produced by Stretomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. [PubChem]Although its mechanism of action is not completely clear, streptozocin is known to inhibit DNA synthesis, interfere with biochemical reactions of NAD and NADH, and inhibit some enzymes involved in gluconeogenesis. Its activity appears to occur as a result of formation of methylcarbonium ions, which alkylate or bind with many intracellular molecular structures including nucleic acids. Its cytotoxic action is probably due to cross-linking of strands of DNA, resulting in inhibition of DNA synthesis. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AD - Nitrosoureas D000970 - Antineoplastic Agents

Oxotremorine

C12H18N2O (206.1419)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists

Tetraethylammonium

C8H20N+ (130.1596)

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

Enflurane

C3H2ClF5O (183.9714)

Enflurane is only found in individuals that have used or taken this drug. It is an extremely stable inhalation anesthetic that allows rapid adjustments of anesthesia depth with little change in pulse or respiratory rate. [PubChem]Enflurane induces a reduction in junctional conductance by decreasing gap junction channel opening times and increasing gap junction channel closing times. Enflurane also activates calcium dependent ATPase in the sarcoplasmic reticulum by increasing the fluidity of the lipid membrane. It also appears to bind the D subunit of ATP synthase and NADH dehydogenase. Enflurane also binds to and angonizes the GABA receptor, the large conductance Ca²⁺ activated potassium channel, the glycine receptor, and antagonizes the glutamate receptor receptor. These yield a decreased depolarization and therefore, tissue excitability which results in anesthesia. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AB - Halogenated hydrocarbons C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

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

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

Brimonidine

C11H10BrN5 (291.012)

Brimonidine is only found in individuals that have used or taken this drug. It is a drug used to treat glaucoma. It acts via decreasing aqueous humor synthesis. [Wikipedia]Brimonidine is an alpha adrenergic receptor agonist (primarily alpha-2). It has a peak ocular hypotensive effect occurring at two hours post-dosing. Fluorophotometric studies in animals and humans suggest that Brimonidine has a dual mechanism of action by reducing aqueous humor production and increasing uveoscleral outflow. S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EA - Sympathomimetics in glaucoma therapy S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics > S01GA - Sympathomimetics used as decongestants C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78283 - Agent Affecting Organs of Special Senses > C29705 - Anti-glaucoma Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D - Dermatologicals Brimonidine (UK 14304) is a full α2-adrenergic receptor (α2-AR) agonist.

Tirofiban

C22H36N2O5S (440.2345)

Tirofiban prevents the blood from clotting during episodes of chest pain or a heart attack, or while the patient is undergoing a procedure to treat a blocked coronary artery. It is a non-peptide reversible antagonist of the platelet glycoprotein (GP) IIb/IIIa receptor, and inhibits platelet aggregation. B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Calcium chloride (CaCl2)

CaCl2 (109.9003)

It is used as a postharvest dip to reduce decay in apples and berries. Added to food as an anticaking agent, curing or pickling agent, firming agent, flavour enhancer, antimrobial, humectant, nutrient supplement, pH control agent, processing aid, stabiliser and thickener, surface active agent, synergist or texturiser C78275 - Agent Affecting Blood or Body Fluid > C29730 - Electrolyte Replacement Agent

Sulfur dioxide

O2S (63.9619)

Sulfur dioxide is a food preservative. Sanitising agent for food containers and fermentation equipment. Also used in foods as stabiliser, moisture control agent, flavour modifier and texturise Food preservative. Sanitising agent for food containers and fermentation equipmentand is) also used in foods as stabiliser, moisture control agent, flavour modifier and texturiser D004785 - Environmental Pollutants > D000393 - Air Pollutants

6-Hydroxyluteolin

C15H10O7 (302.0427)

Isolated from Valerianella eriocarpa (Italian corn salad). 6-Hydroxyluteolin is found in many foods, some of which are common thyme, mexican oregano, green vegetables, and lemon verbena. 6-Hydroxyluteolin is found in common thyme. 6-Hydroxyluteolin is isolated from Valerianella eriocarpa (Italian corn salad).

Rose oxide (cis)

C21H24O9 (420.142)

Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1]. Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1].

Tefluthrin

C17H14ClF7O2 (418.057)

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

Azidopine

C27H26F3N5O5 (557.1886)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D000345 - Affinity Labels

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

DIDS

C16H10N2O6S4 (453.9422)

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).

1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole

C17H12F4N2O2S (384.0556)

D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

Polidocanol

C30H62O10 (582.4343)

C - Cardiovascular system > C05 - Vasoprotectives > C05B - Antivaricose therapy > C05BB - Sclerosing agents for local injection C274 - Antineoplastic Agent > C2196 - Antimetastatic Agent C78274 - Agent Affecting Cardiovascular System

Argipressin

C46H65N15O12S2 (1083.4378)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D014667 - Vasopressins D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D006401 - Hematologic Agents > D003029 - Coagulants > D006490 - Hemostatics D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D050034 - Antidiuretic Agents Same as: D00101 Argipressin (Arg8-vasopressin) binds to the V1, V2, V3-vascular arginine vasopressin receptor, with a Kd value of 1.31 nM in A7r5 rat aortic smooth muscle cells for V1.

2-Methyl-5-hydroxytryptamine

C11H14N2O (190.1106)

2-Methyl-5-HT (2-Methyl-5-hydroxytryptamine) is a potent and selective 5-HT3 receptor agonist. 2-Methyl-5-HT is shown to display anti-depressive-like effects[1].

Talampanel

C19H19N3O3 (337.1426)

C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant Same as: D02696 Talampanel (LY300164) is an orally and selective α-amino-3-hydroxy-5-methyl-4-isoxazolepropionate (AMPA) receptor antagonis with anti-seizure activity[1]. Talampanel (IVAX) has neuroprotective effects in rodent stroke models[2]. Talampanel attenuates caspase-3 dependent apoptosis in mouse brain[2].

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

Selfotel

C7H14NO5P (223.061)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists C26170 - Protective Agent > C1509 - Neuroprotective Agent Same as: D02410

Benzamil

C13H14ClN7O (319.0948)

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

TRAM-34

C22H17ClN2 (344.108)

Adrenoyl ethanolamide

C24H41NO2 (375.3137)

Adrenoyl ethanolamide is a N-acylethanolamine. N-acylethanolamines (NAEs) constitute a class of lipid compounds naturally present in both animal and plant membranes as constituents of the membrane-bound phospholipid, N-acylphosphatidylethanolamine (NAPE). NAPE is composed of a third fatty acid moiety linked to the amino head group of the commonly occurring membrane phospholipid, phosphatidylethanolamine. NAEs are released from NAPE by phospholipase D-type hydrolases in response to a variety of stimuli. Transient NAE release and accumulation has been attributed a variety of biological activities, including neurotransmission, membrane protection, and immunomodulation in animals. N-oleoylethanolamine is an inhibitor of the sphingolipid signaling pathway, via specific ceramidase inhibition (ceramidase converts ceramide to sphingosine). N-oleoylethanolamine blocks the effects of TNF- and arachidonic acid on intracellular Ca concentration. (PMID: 12692337, 12056855, 12560208, 11997249) [HMDB] Adrenoyl ethanolamide is a N-acylethanolamine. N-acylethanolamines (NAEs) constitute a class of lipid compounds naturally present in both animal and plant membranes as constituents of the membrane-bound phospholipid, N-acylphosphatidylethanolamine (NAPE). NAPE is composed of a third fatty acid moiety linked to the amino head group of the commonly occurring membrane phospholipid, phosphatidylethanolamine. NAEs are released from NAPE by phospholipase D-type hydrolases in response to a variety of stimuli. Transient NAE release and accumulation has been attributed a variety of biological activities, including neurotransmission, membrane protection, and immunomodulation in animals. N-oleoylethanolamine is an inhibitor of the sphingolipid signaling pathway, via specific ceramidase inhibition (ceramidase converts ceramide to sphingosine). N-oleoylethanolamine blocks the effects of TNF- and arachidonic acid on intracellular Ca concentration. (PMID: 12692337, 12056855, 12560208, 11997249).

1-(2-Hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1H-benzo[d]imidazol-2(3H)-one

C15H8F6N2O2 (362.049)

Sipatrigine

C15H16Cl3N5 (371.0471)

D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents C26170 - Protective Agent > C1509 - Neuroprotective Agent D049990 - Membrane Transport Modulators D020011 - Protective Agents

4,4-Dioxystilbene

C14H12O2 (212.0837)

11,12,15-THETA

C20H34O5 (354.2406)

11,12,15-trihydroxyeicosatrienoic acid (11,12,15-THETA) is a metabolite of the 15-lipoxygenase (15-LO) pathway of arachidonic acid (AA). 11,12,15-THETA is an endothelium-derived relaxing factor. Acetylcholine stimulates AA release from membrane phospholipids of vascular endothelial cells (ECs). AA is released from phosphatidylcholine (PC) and phosphatidylethanolamine (PE) by phospholipase A2 (PLA2), or from phosphatidylinositol (PI) by phospholipase C (PLC) pathway. The diacylglycerol (DAG) lipase can convert DAG into 2-arachidonoylglycerol from which free AA can be released by monoacylglycerol (MAG) lipase or fatty acid amidohydrolase (FAAH). 11,12,15-THETA mediates the acetylcholine-induced vaso-relaxation, via activation of the K+ channels to hyperpolarize the smooth muscle membrane and induce relaxation. (PMID: 12907422, 16024567, 15388505, 14622984) [HMDB] 11,12,15-trihydroxyeicosatrienoic acid (11,12,15-THETA) is a metabolite of the 15-lipoxygenase (15-LO) pathway of arachidonic acid (AA). 11,12,15-THETA is an endothelium-derived relaxing factor. Acetylcholine stimulates AA release from membrane phospholipids of vascular endothelial cells (ECs). AA is released from phosphatidylcholine (PC) and phosphatidylethanolamine (PE) by phospholipase A2 (PLA2), or from phosphatidylinositol (PI) by phospholipase C (PLC) pathway. The diacylglycerol (DAG) lipase can convert DAG into 2-arachidonoylglycerol from which free AA can be released by monoacylglycerol (MAG) lipase or fatty acid amidohydrolase (FAAH). 11,12,15-THETA mediates the acetylcholine-induced vaso-relaxation, via activation of the K+ channels to hyperpolarize the smooth muscle membrane and induce relaxation. (PMID: 12907422, 16024567, 15388505, 14622984).

4-(8-Methyl-9H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)benzenamine

C17H15N3O2 (293.1164)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D020011 - Protective Agents

1-[(4-Amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

C29H28N4O3 (480.2161)

PD 123319

C31H32N4O3 (508.2474)

D057911 - Angiotensin Receptor Antagonists > D057912 - Angiotensin II Type 2 Receptor Blockers D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

Zeaxanthin diglucoside

C52H76O12 (892.5336)

D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

Neuromedin K

C55H79N13O14S2 (1209.5311)

D018377 - Neurotransmitter Agents > D015320 - Tachykinins

1-Indolizidinone

C8H13NO (139.0997)

Alisol A

C30H50O5 (490.3658)

Alisol A is a natural product. Alisol A is a natural product.

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-Arginine

C6H14N4O2 (174.1117)

DL-Arginine is used in physicochemical analysis of amino acid complexation dynamics and crystal structure formations. DL-Arginine is used in physicochemical analysis of amino acid complexation dynamics and crystal structure formations.

3-aminoalanine

C3H8N2O2 (104.0586)

A diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. KEIO_ID D037

Methionine enkephalin

C27H35N5O7S (573.2257)

COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials, DrugBank C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D018377 - Neurotransmitter Agents > D018847 - Opioid Peptides D018377 - Neurotransmitter Agents > D004745 - Enkephalins C308 - Immunotherapeutic Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Tyr-Gly-Gly-Phe-Met-OH regulates human immune function and inhibits tumor growth via binding to the opioid receptor. Tyr-Gly-Gly-Phe-Met-OH regulates human immune function and inhibits tumor growth via binding to the opioid receptor.

Tolazoline

C10H12N2 (160.1)

M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators > C04AB - Imidazoline derivatives 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 > D014665 - Vasodilator Agents KEIO_ID T030

Timolol

C13H24N4O3S (316.1569)

C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents 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 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3210 KEIO_ID T098; [MS2] KO009303 KEIO_ID T098; [MS3] KO009304 KEIO_ID T098

Albuterol

C13H21NO3 (239.1521)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; EAWAG_UCHEM_ID 2851 EAWAG_UCHEM_ID 2851; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 1100 Salbutamol (Albuterol) is a short-acting beta-2 adrenergic receptor agonist with oral activity. Salbutamol promotes tumorigenesis of gastric cancer cells through the β2-AR/ERK/EMT pathway. Salbutamol is used to study bronchospasms caused by asthma and chronic obstructive pulmonary disease (COPD)[1][2]. Salbutamol (Albuterol) is a short-acting beta-2 adrenergic receptor agonist with oral activity. Salbutamol promotes tumorigenesis of gastric cancer cells through the β2-AR/ERK/EMT pathway. Salbutamol is used to study bronchospasms caused by asthma and chronic obstructive pulmonary disease (COPD)[1][2].

Apocynin

C9H10O3 (166.063)

Apocynin is an aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a plant metabolite. It is a member of acetophenones, a methyl ketone and an aromatic ketone. Acetovanillone has been used in trials studying the treatment of Bronchial Asthma and Chronic Obstructive Pulmonary Disease. Acetovanillone is a natural product found in Iris tectorum, Apocynum cannabinum, and other organisms with data available. Acetovanillone is a metabolite found in or produced by Saccharomyces cerevisiae. An aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents D004791 - Enzyme Inhibitors Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5].

Equol

C15H14O3 (242.0943)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens 3-(4-Hydroxyphenyl)chroman-7-ol is a member of hydroxyisoflavans. (±)-Equol is the racemate of equol. (±)-equol exhibits EC50s of 200 and 74 nM for human ERα and ERβ, respectively. Equol is a metabolite of the soy isoflavones, daidzin and daidzein.

Hippuric acid

C9H9NO3 (179.0582)

Hippuric acid (Gr. hippos, horse, ouron, urine) is a carboxylic acid found in the urine of horses and other herbivores. Hippuric acid crystallizes in rhombic prisms which are readily soluble in hot water, melt at 187 °C and decompose at about 240 °C. High concentrations of hippuric acid can also indicate a toluene intoxication. When many aromatic compounds such as benzoic acid and toluene are taken internally, they are converted to hippuric acid by reaction with the amino acid, glycine.; Hippuric acid is an acyl glycine formed by the conjugation of benzoic aicd with glycine. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine < -- > CoA + N-acylglycine. Hippuric acid is a normal component of urine and is typically increased with increased consumption of phenolic compounds (tea, wine, fruit juices). These phenols are converted to benzoic acid which is then converted to hippuric acid and excreted in the urine. Hippuric acid is the most frequently used biomarker in the biological monitoring of occupational exposure to toluene. This product of solvent biotransformation may be also found in the urine of individuals who have not been exposed to the solvent. A smaller fraction of the absorbed toluene is oxidized to aromatic compounds including ortho-cresol, which is not found significantly in the urine of nonexposed individuals. The concentration of hippuric acid in the urine of individuals exposed to a low toluene concentration does not differ from that of individuals not exposed to the solvent. This has led to the conclusion that hippuric acid should not be utilized in the biological monitoring of occupational exposure to low levels of toluene in the air.; Protein-bound organic acids such as hippuric acid are markedly accumulated in uremic plasma and produce defective protein binding of drugs. (PMID: 9120876, 8734460). Hippuric acid is an acyl glycine formed from the conjugation of benzoic acid with glycine. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine < -- > CoA + N-acylglycine. Hippuric acid is a normal component of urine and is typically increased with increased consumption of phenolic compounds (tea, wine, fruit juices). These phenols are converted into benzoic acid which is then converted into hippuric acid and excreted in the urine. Hippuric acid is the most frequently used biomarker in the biological monitoring of occupational exposure to toluene. This product of solvent biotransformation may be also found in the urine of individuals who have not been exposed to the solvent. A smaller fraction of the absorbed toluene is oxidized into aromatic compounds including ortho-cresol, which is not found in the urine of nonexposed individuals in a significant amount. The concentration of hippuric acid in the urine of individuals exposed to a low toluene concentration does not differ from that of individuals not exposed to the solvent. This has led to the conclusion that hippuric acid should not be utilized in the biological monitoring of occupational exposure to low levels of toluene in the air. Protein-bound organic acids such as hippuric acid are markedly accumulated in uremic plasma and produce defective protein binding of drugs (PMID: 9120876 , 8734460). Hippuric acid has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). Hippuric acid is also found to be associated with phenylketonuria, propionic acidemia, and tyrosinemia I, which are inborn errors of metabolism. Hippuric acid is an endogenous phenolic acid metabolite detected after the consumption of whole grain. C254 - Anti-Infective Agent > C255 - Urinary Anti-Infective Agent Hippuric Acid (2-Benzamidoacetic acid), an acyl glycine produced by the conjugation of benzoic acid and glycine, is a normal component in urine as a metabolite of aromatic compounds from food. Hippuric Acid (2-Benzamidoacetic acid), an acyl glycine produced by the conjugation of benzoic acid and glycine, is a normal component in urine as a metabolite of aromatic compounds from food.

8-iso-15-keto-PGE2

C20H30O5 (350.2093)

8-iso-15-keto-PGE2 is an isoprostane. Isoprostanes are arachidonic acid metabolites produced by peroxidative attack of membrane lipids. These accumulate to substantial levels in many clinical conditions characterized in part by accumulation of free radicals and reactive oxygen species, including asthma, hypertension and ischemia reperfusion injury. For this reason, they are frequently used as markers of oxidative stress; however, many are now finding that these molecules are not inert, but in fact evoke powerful biological responses in an increasing array of cell types. In many cases, these biological effects can account in part for the various features and manifestations of those clinical conditions. Thus, it may be possible that the isoprostanes are playing somewhat of a causal role in those disease states (PMID: 14504139). Dinoprostone is a naturally occurring prostaglandin E2 (PGE2) and the most common and most biologically active of the mammalian prostaglandins. It has important effects in labour and also stimulates osteoblasts to release factors which stimulate bone resorption by osteoclasts (a type of bone cell that removes bone tissue by removing the bones mineralized matrix). PGE2 has been shown to increase vasodilation and cAMP production, to enhance the effects of bradykinin and histamine, to induce uterine contractions and to activate platelet aggregation. PGE2 is also responsible for maintaining the open passageway of the fetal ductus arteriosus; decreasing T-cell proliferation and lymphocyte migration and activating the secretion of IL-1alpha and IL-2. PGE2 exhibits both pro- and anti-inflammatory effects, particularly on dendritic cells (DC). Depending on the nature of maturation signals, PGE2 has different and sometimes opposite effects on DC biology. PGE2 exerts an inhibitory action, reducing the maturation of DC and their ability to present antigen. PGE2 has also been shown to stimulate DC and promote IL-12 production when given in combination with TNF-alpha. PGE2 is an environmentally bioactive substance. Its action is prolonged and sustained by other factors especially IL-10. It modulates the activities of professional DC by acting on their differentiation, maturation and their ability to secrete cytokines. PGE2 is a potent inducer of IL-10 in bone marrow-derived DC (BM-DC), and PGE2-induced IL-10 is a key regulator of the BM-DC pro-inflammatory phenotype (PMID: 16978535). 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. 8-iso-15-keto-PGE2 is an isoprostane. Isoprostanes are arachidonic acid metabolites produced by peroxidative attack of membrane lipids. These accumulate to substantial levels in many clinical conditions characterized in part by accumulation of free radicals and reactive oxygen species, including asthma, hypertension and ischemia reperfusion injury. For this reason, they are frequently used as markers of oxidative stress; however, many are now finding that these molecules are not inert, but in fact evoke powerful biological responses in an increasing array of cell types. In many cases, these biological effects can account in part for the various features and manifestations of those clinical conditions. Thus, it may be possible that the isoprostanes are playing somewhat of a causal role in those disease states. (PMID: 14504139)

Rotundone

C15H22O (218.1671)

Rotundone is found in root vegetables. Rotundone is a constituent of the essential oil of Cyperus rotundus (nutgrass). Constituent of the essential oil of Cyperus rotundus (nutgrass). Rotundone is found in root vegetables.

scyllo-Inositol

C6H12O6 (180.0634)

scyllo-Inositol or scyllitol is an inositol isoform. Inositol is a derivative of cyclohexane with six hydroxyl groups, making it a polyol. It also is known as a sugar alcohol, having exactly the same molecular formula as glucose or other hexoses. Inositol exists in nine possible stereoisomers, including scyllo-inositol, myo-inositol (the most abundant), muco-inositol, D-chiro-inositol, L-chiro-inositol, neo-inositol, allo-inositol, epi-inositol, and cis-inositol. scyllo-Inositol was first isolated from the kidneys of fish in 1858 by Staedeler and Freierchs. scyllo-Inositol is a naturally occurring plant sugar alcohol found most abundantly in the coconut palm. It appears to accumulate in a number of human tissues and biofluids through dietary consumption. It has traditionally been considered to be a B vitamin although it has an uncertain status as a vitamin and a deficiency syndrome has not been identified in man. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1379). Results reported by Viola et al (PMID: 15340856) suggest that high CSF concentrations of scyllo-inositol can be induced by chronic alcoholism. scyllo-Inositol when fed to transgenic mice that exhibit a memory disease very similar to human Alzheimers disease, can block the accumulation of soluble amyloid-beta (Aβ) plaques in the brain. scyllo-Inositol was found to reverse memory deficits in the mice, reduce the amount of Aβ plaque in the brains of the mice, and reversed other symptoms associated with the presence of Aβ in the brain (PMID: 16767098). Scyllitol is an isomer of cyclohexanehexol or inositol. It was first isolated from the kidneys of fish in 1858 by Staedeler and Freierchs. Scyllitol is a naturally occurring plant sugar alcohol found most abundantly in the coconut palm. It appears to accumulate in a number of human tissues and biofluids through dietary consumption. It has traditionally been considered to be a B vitamin although it has an uncertain status as a vitamin and a deficiency syndrome has not been identified in man. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1379). Results reported by Viola et al (PMID: 15340856) suggest that high CSF concentrations of scyllo-inositol can be induced by chronic alcoholism. scyllo-Inositol (also called "scyllitol") when fed to transgenic mice that exhibit a memory disease very similar to human Alzheimers disease, can block the accumulation of soluble amyloid-beta (Aβ) plaques in the brain. Scyllitol was found to reverse memory deficits in the mice, reduce the amount of Aβ plaque in the brains of the mice, and reversed other symptoms associated with the presence of Aβ in the brain (PMID: 16767098). [HMDB] C26170 - Protective Agent > C1509 - Neuroprotective Agent A - Alimentary tract and metabolism > A11 - Vitamins COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS D-chiro-Inositol is an epimer of myo-inositol found in certain mammalian glycosylphosphatidylinositol protein anchors and inositol phosphoglycans possessing insulin-like bioactivity. D-chiro-Inositol is used clinically for the treatment of polycystic ovary syndrome (PCOS) and diabetes mellitus, which can reduce hyperglycemia and ameliorate insulin resistance[1][2][3]. i-Inositol is a chemical compound related to lipids found in many foods, especially fruits such as cantaloupe and oranges. i-Inositol is a chemical compound related to lipids found in many foods, especially fruits such as cantaloupe and oranges. Scyllo-Inositol, an amyloid inhibitor, potentialy inhibits α-synuclein aggregation. Scyllo-Inositol stabilizes a non-fibrillar non-toxic form of amyloid-β peptide (Aβ42) in vitro, reverses cognitive deficits, and reduces synaptic toxicity and lowers amyloid plaques in an Alzheimer's disease mouse model[1]. Scyllo-Inositol, an amyloid inhibitor, potentialy inhibits α-synuclein aggregation. Scyllo-Inositol stabilizes a non-fibrillar non-toxic form of amyloid-β peptide (Aβ42) in vitro, reverses cognitive deficits, and reduces synaptic toxicity and lowers amyloid plaques in an Alzheimer's disease mouse model[1].

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

muco-Inositol

C6H12O6 (180.0634)

muco-Inositol is an inositol isoform. Inositol is a derivative of cyclohexane with six hydroxyl groups, making it a polyol. It also is known as a sugar alcohol, having exactly the same molecular formula as glucose or other hexoses. Inositol exists in nine possible stereoisomers, including scyllo-inositol, myo-inositol (the most abundant), muco-inositol, D-chiro-inositol, L-chiro-inositol, neo-inositol, allo-inositol, epi-inositol, and cis-inositol. While classed as a sugar-alcohol for historical reasons, muco-inositol is more properly described as a sweet-alcohol due its perception as sweet. However, muco-inositol is perceived as both sweet and salty by humans. It is perceived as salty due to its pair of diaxial-trans-hydroxyl pairs. This pair of hydroxyl groups can form a dimer with the diaxial-trans-hydroxyl pair of the hydrated sodium-ion receptor. muco-Inositol is a critically important chemical in the gustatory (taste) process in mammals. It is coupled to a phospholipid of the outer lemma of the sensory neurons associated with the sodium ion sensitive channel (previously known as the "salty" channel) of gustation. muco-Inositol is typically phosphorylated (becoming muco-inositol phosphate) in the process of being attached to a lipid of the outer lemma of the sensory neurons of taste. The final chemical is phosphatidyl muco-inositol (PtdIns). PtdIns occurs in a specialized area of the cilia of the sensory neurons where it exists in a liquid crystalline form. C26170 - Protective Agent > C1509 - Neuroprotective Agent A - Alimentary tract and metabolism > A11 - Vitamins COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS D-chiro-Inositol is an epimer of myo-inositol found in certain mammalian glycosylphosphatidylinositol protein anchors and inositol phosphoglycans possessing insulin-like bioactivity. D-chiro-Inositol is used clinically for the treatment of polycystic ovary syndrome (PCOS) and diabetes mellitus, which can reduce hyperglycemia and ameliorate insulin resistance[1][2][3]. i-Inositol is a chemical compound related to lipids found in many foods, especially fruits such as cantaloupe and oranges. i-Inositol is a chemical compound related to lipids found in many foods, especially fruits such as cantaloupe and oranges. Scyllo-Inositol, an amyloid inhibitor, potentialy inhibits α-synuclein aggregation. Scyllo-Inositol stabilizes a non-fibrillar non-toxic form of amyloid-β peptide (Aβ42) in vitro, reverses cognitive deficits, and reduces synaptic toxicity and lowers amyloid plaques in an Alzheimer's disease mouse model[1]. Scyllo-Inositol, an amyloid inhibitor, potentialy inhibits α-synuclein aggregation. Scyllo-Inositol stabilizes a non-fibrillar non-toxic form of amyloid-β peptide (Aβ42) in vitro, reverses cognitive deficits, and reduces synaptic toxicity and lowers amyloid plaques in an Alzheimer's disease mouse model[1].

Trans-urocanate

C6H6N2O2 (138.0429)

Trans-urocanate is also known as (e)-3-(Imidazol-4-yl)propenoate or trans-Urocanic acid. Trans-urocanate is considered to be soluble (in water) and acidic

Chiro-inositol

C6H12O6 (180.0634)

Chiro-inositol, also known as (+)-inositol or (1r,2r,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol, is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Chiro-inositol is soluble (in water) and a very weakly acidic compound (based on its pKa). Chiro-inositol can be found in carob and soy bean, which makes chiro-inositol a potential biomarker for the consumption of these food products. Inositol or its phosphates and associated lipids are found in many foods, in particular fruit, especially cantaloupe and oranges. In plants, the hexaphosphate of inositol, phytic acid or its salts, the phytates, serve as phosphate stores in seed, for example in nuts and beans. Phytic acid also occurs in cereals with high bran content. Phytate is, however, not directly bioavailable to humans in the diet, since it is not digestible. Some food preparation techniques partly break down phytates to change this. However, inositol in the form of glycerophospholipids, as found in certain plant-derived substances such as lecithins is well-absorbed and relatively bioavailable . D-chiro-Inositol (also known as 1D-chiro-inositol, abbreviated DCI) is an inositol isoform. Inositol is a derivative of cyclohexane with six hydroxyl groups, making it a polyol. It also is known as a sugar alcohol, having exactly the same molecular formula as glucose or other hexoses. Inositol exists in nine possible stereoisomers, including scyllo-inositol, myo-inositol (the most abundant), muco-inositol, D-chiro-inositol, L-chiro-inositol, neo-inositol, allo-inositol, epi-inositol, and cis-inositol. myo-Inositol is converted into DCI by an insulin dependent NAD/NADH epimerase enzyme. It is known to be an important secondary messenger in insulin signal transduction. DCI accelerates the dephosphorylation of glycogen synthase and pyruvate dehydrogenase, rate limiting enzymes of non-oxidative and oxidative glucose disposal. DCI may act to bypass defective normal epimerization of myo-inositol to DCI associated with insulin resistance and at least partially restore insulin sensitivity and glucose disposal. C26170 - Protective Agent > C1509 - Neuroprotective Agent A - Alimentary tract and metabolism > A11 - Vitamins COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS D-chiro-Inositol is an epimer of myo-inositol found in certain mammalian glycosylphosphatidylinositol protein anchors and inositol phosphoglycans possessing insulin-like bioactivity. D-chiro-Inositol is used clinically for the treatment of polycystic ovary syndrome (PCOS) and diabetes mellitus, which can reduce hyperglycemia and ameliorate insulin resistance[1][2][3]. i-Inositol is a chemical compound related to lipids found in many foods, especially fruits such as cantaloupe and oranges. i-Inositol is a chemical compound related to lipids found in many foods, especially fruits such as cantaloupe and oranges. Scyllo-Inositol, an amyloid inhibitor, potentialy inhibits α-synuclein aggregation. Scyllo-Inositol stabilizes a non-fibrillar non-toxic form of amyloid-β peptide (Aβ42) in vitro, reverses cognitive deficits, and reduces synaptic toxicity and lowers amyloid plaques in an Alzheimer's disease mouse model[1]. Scyllo-Inositol, an amyloid inhibitor, potentialy inhibits α-synuclein aggregation. Scyllo-Inositol stabilizes a non-fibrillar non-toxic form of amyloid-β peptide (Aβ42) in vitro, reverses cognitive deficits, and reduces synaptic toxicity and lowers amyloid plaques in an Alzheimer's disease mouse model[1].

Nystatin A1

C47H75NO17 (925.5035)

11R,12S-EpETrE

C20H32O3 (320.2351)

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-isothiocyanato-

C16H10N2O6S4 (453.9422)

2-amino-5-(amino-dimethylamino-methylidene)amino-pentanoic acid

C8H18N4O2 (202.143)

N-(3-Chloro-2-oxo-1-(phenylmethyl)propyl)-4-methylbenzenesulfonamide

C17H18ClNO3S (351.0696)

Dihomo--linolenic acid

C20H34O2 (306.2559)

Aescin

C55H86O24 (1130.5509)

Epi-Lipoxin A4

C20H32O5 (352.225)

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)

Isorhynchophylline

C22H28N2O4 (384.2049)

Inflatine

C22H27NO2 (337.2042)

D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D005731 - Ganglionic Stimulants D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists D019141 - Respiratory System Agents

Scarlet red

C24H20N4O (380.1637)

D004396 - Coloring Agents

FA 20:4

C20H32O2 (304.2402)

Chemical was purchased from CAY 90010 (Lot. 0447254-11); Diagnostic ions:303.1, 259.2, 205.2 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 1.604 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.605 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.603 COVID info from WikiPathways Annotation level-2 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 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.

Creatinine

C4H7N3O (113.0589)

COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles.

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

Serotonin

C10H12N2O (176.095)

D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists

uric acid

C5H4N4O3 (168.0283)

D020011 - Protective Agents > D000975 - Antioxidants Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2]. Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2].

FA 9:0

C9H18O2 (158.1307)

D000890 - Anti-Infective Agents > D000935 - Antifungal Agents Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1]. Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1].

Arginine

C6H14N4O2 (174.1117)

COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS L-Arginine ((S)-(+)-Arginine) is the substrate for the endothelial nitric oxide synthase (eNOS) to generate NO. L-Arginine is transported into vascular smooth muscle cells by the cationic amino acid transporter family of proteins where it is metabolized to nitric oxide (NO), polyamines, or L-proline[1][2]. L-Arginine ((S)-(+)-Arginine) is the substrate for the endothelial nitric oxide synthase (eNOS) to generate NO. L-Arginine is transported into vascular smooth muscle cells by the cationic amino acid transporter family of proteins where it is metabolized to nitric oxide (NO), polyamines, or L-proline[1][2].

Hydroxyproline

C5H9NO3 (131.0582)

L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals.

Atorvastatin

C33H35FN2O5 (558.253)

C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AA - Hmg coa reductase inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 2810 D009676 - Noxae > D000963 - Antimetabolites Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Atorvastatin is an orally active HMG-CoA reductase inhibitor, has the ability to effectively decrease blood lipids. Atorvastatin inhibits human SV-SMC proliferation and invasion with IC50s of 0.39 μM and 2.39 μM, respectively[1][2][3].

hydrochlorothiazide

C7H8ClN3O4S2 (296.9645)

C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2610 D049990 - Membrane Transport Modulators

Frusemide

C12H11ClN2O5S (330.0077)

D045283 - Natriuretic Agents > D004232 - Diuretics > D049994 - Sodium Potassium Chloride Symporter Inhibitors C - Cardiovascular system > C03 - Diuretics > C03C - High-ceiling diuretics > C03CA - Sulfonamides, plain C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49184 - Loop Diuretic D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D000890 - Anti-Infective Agents > D013424 - Sulfanilamides CONFIDENCE standard compound; EAWAG_UCHEM_ID 2600 D049990 - Membrane Transport Modulators Furosemide is a potent and orally active inhibitor of Na+/K+/2Cl-?(NKCC) cotransporter, NKCC1 and NKCC2[1].?Furosemide is also a GABAA?receptors antagonist and displays 100-fold selectivity for?α6-containing receptors than?α1-containing receptors. Furosemide acts as a loop diuretic and used for the study of congestive heart failure, hypertension and edema[2].

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

Jervine

C27H39NO3 (425.293)

Jervine is a member of piperidines. Jervine is a natural product found in Veratrum stamineum, Veratrum grandiflorum, and other organisms with data available. Jervine is a steroidal alkaloid with molecular formula C27H39NO3 which is derived from the Veratrum plant genus. Similar to cyclopamine, which also occurs in the Veratrum genus, it is a teratogen implicated in birth defects when consumed by animals during a certain period of their gestation. D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents > D014704 - Veratrum Alkaloids Jervine (11-Ketocyclopamine) is a potent Hedgehog (Hh) inhibitor with an IC50 of 500-700 nM[1]. Jervine is a natural teratogenic sterodial alkaloid from rhizomes of Veratrum nigrum. Jervine has anti-inflammatory and antioxidant properties[2]. Jervine (11-Ketocyclopamine) is a potent Hedgehog (Hh) inhibitor with an IC50 of 500-700 nM[1]. Jervine is a natural teratogenic sterodial alkaloid from rhizomes of Veratrum nigrum. Jervine has anti-inflammatory and antioxidant properties[2].

AlisolA

C30H50O5 (490.3658)

Alisol A is a natural product. Alisol A is a natural product.

Alisol

C30H50O5 (490.3658)

Alisol A is a natural product. Alisol A is a natural product.

Crocin

C38H54O19 (814.3259)

Crocin II is isolated from the fruit of Gardenia jasminoides with antioxidant, anticancer, and antidepressant activity. Crocin II inhibits NO production with an IC50 value of 31.1 μM. Crocin II suppresses the expressions of protein and m-RNA of iNOS and COX-2[1]. Crocin II is isolated from the fruit of Gardenia jasminoides with antioxidant, anticancer, and antidepressant activity. Crocin II inhibits NO production with an IC50 value of 31.1 μM. Crocin II suppresses the expressions of protein and m-RNA of iNOS and COX-2[1].

Rhaponticin

C21H24O9 (420.142)

Trans-rhaponticin is a rhaponticin in which the double bond adopts a trans-configuration. It possesses a range of pharmacological activities including antitumour, antiinflammatory, antilipemic and neuroprotective activities. It has a role as an anti-inflammatory agent, a plant metabolite, a neuroprotective agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antineoplastic agent, an apoptosis inducer, an angiogenesis inhibitor, a hypoglycemic agent, an anti-allergic agent and an antilipemic drug. Rhapontin is a natural product found in Rheum compactum, Rheum hotaoense, and other organisms with data available. A rhaponticin in which the double bond adopts a trans-configuration. It possesses a range of pharmacological activities including antitumour, antiinflammatory, antilipemic and neuroprotective activities. Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1]. Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1].

Maslinic Acid

C30H48O4 (472.3552)

A pentacyclic triterpenoid that is 3alpha-hydroxy epimer of maslinic acid. Isolated from Prunella vulgaris and Isodon japonicus, it exhibits anti-inflammatory activity. Annotation level-1 Maslinic acid can inhibit the DNA-binding activity of NF-κB p65 and abolish the phosphorylation of IκB-α, which is required for p65 activation. Maslinic acid can inhibit the DNA-binding activity of NF-κB p65 and abolish the phosphorylation of IκB-α, which is required for p65 activation.

Urocanic acid

C6H6N2O2 (138.0429)

An alpha,beta-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine. Urocanic acid is an intermediate in the catabolism of L-histidine.; Urocanic is a breakdown (deamination) product of histidine. In the liver, urocanic acid is an intermediate in the conversion of histidine to glutamic acid, whereas in the epidermis, it accumulates and may be both a UV protectant and an immunoregulator. Urocanic acid (UA) exists as a trans isomer (t-UA, approximately 30 mg/cm2) in the uppermost layer of the skin (stratum corneum). t-UA is formed as the cells of the second layer of skin become metabolically inactive. During this process, proteins and membranes degrade, histidine is released, and histidase (histidine ammonia lyase) catalyzes the deamination of histidine to form t-UA. t-UA accumulates in the epidermis until removal by either the monthly skin renewal cycle or sweat. Upon absorption of UV light, the naturally occurring t-UA isomerizes to its cis form, c-UA. Because DNA lesions (e.g., pyrimidine dimers) in the lower epidermis can result from UV-B absorption, initial research proposed that t-UA acted as a natural sunscreen absorbing UV-B in the stratum corneum before the damaging rays could penetrate into lower epidermal zones. Researchers have found that c-UA also suppresses contact hypersensitivity and delayed hypersensitivity, reduces the Langerhans cell count in the epidermis, prolongs skin-graft survival time, and affects natural killer cell activity. Urocanic acid is found in mung bean. C308 - Immunotherapeutic Agent relative retention time with respect to 9-anthracene Carboxylic Acid is 0.055 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.054 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.052 Urocanic acid, produced in the upper layers of mammalian skin, is a major absorber of ultraviolet radiation (UVR). Urocanic acid, produced in the upper layers of mammalian skin, is a major absorber of ultraviolet radiation (UVR).

Isosakuranetin

C16H14O5 (286.0841)

4-methoxy-5,7-dihydroxyflavanone is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4 (the 2S stereoisomer). It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a member of 4-methoxyflavanones and a (2S)-flavan-4-one. It is functionally related to a (S)-naringenin. Isosakuranetin is a natural product found in Ageratina altissima, Chromolaena odorata, and other organisms with data available. A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4 (the 2S stereoisomer). Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia. Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia.

Nornepetin

C15H10O7 (302.0427)

Equol

C15H14O3 (242.0943)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen (-)-(S)-Equol is a high affinity ligand for estrogen receptor β with a Ki of 0.73 nM. (-)-(S)-Equol is a high affinity ligand for estrogen receptor β with a Ki of 0.73 nM. (-)-(S)-Equol is a high affinity ligand for estrogen receptor β with a Ki of 0.73 nM. (-)-(S)-Equol is a high affinity ligand for estrogen receptor β with a Ki of 0.73 nM. (±)-Equol is the racemate of equol. (±)-equol exhibits EC50s of 200 and 74 nM for human ERα and ERβ, respectively. Equol is a metabolite of the soy isoflavones, daidzin and daidzein.

Lespedin

C27H30O14 (578.1635)

Annotation level-1 Acquisition and generation of the data is financially supported in part by CREST/JST. Kaempferitrin is a natural flavonoid, possesses antinociceptive, anti-inflammatory, anti-diabetic, antitumoral and chemopreventive effects, and activates insulin signaling pathway. Kaempferitrin is a natural flavonoid, possesses antinociceptive, anti-inflammatory, anti-diabetic, antitumoral and chemopreventive effects, and activates insulin signaling pathway.

3-Butylidene-1(3H)-isobenzofuranone

C12H12O2 (188.0837)

(Z)-3-Butylidene-1(3H)-isobenzofuranone is found in herbs and spices. (Z)-3-Butylidene-1(3H)-isobenzofuranone is a constituent of Angelica glauca Flavouring ingredient. 3-Butylidene-1(3H)-isobenzofuranone is found in wild celery and lovage. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].

N-Formylkynurenine

C11H12N2O4 (236.0797)

Capsanthin

C40H56O3 (584.4229)

Capsanthin is a carotenone. It has a role as a plant metabolite. Capsanthin is a natural product found in Capsicum annuum, Lilium lancifolium, and Gallus gallus with data available. See also: Red Pepper (part of). D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

Arachidonic acid

C20H32O2 (304.2402)

A long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. COVID info from WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 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.

Digoxin

C41H64O14 (780.4296)

C - Cardiovascular system > C01 - Cardiac therapy > C01A - Cardiac glycosides > C01AA - Digitalis glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D004071 - Digitalis Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product > C823 - Saponin C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2 C1907 - Drug, Natural Product D004791 - Enzyme Inhibitors relative retention time with respect to 9-anthracene Carboxylic Acid is 1.276 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.282 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.275

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

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].

amlodipine

C20H25ClN2O5 (408.1452)

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 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 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 1544

candesartan

C24H20N6O3 (440.1597)

C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09C - Angiotensin ii receptor blockers (arbs), plain > C09CA - Angiotensin ii receptor blockers (arbs), plain C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D047228 - Angiotensin II Type 1 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 2137 Candesartan (CV 11974) is an orally active angiotensin II AT1-Receptor blocker and PPAR-γ agonist. Candesartan has potent and long-lasting antihypertensive effects. Candesartan can be used for the research of hypertension, chronic heart failure (CHF) and Traumatic brain injury (TBI)[1][2][3]. Candesartan (CV 11974) is an orally active angiotensin II AT1-Receptor blocker and PPAR-γ agonist. Candesartan has potent and long-lasting antihypertensive effects. Candesartan can be used for the research of hypertension, chronic heart failure (CHF) and Traumatic brain injury (TBI)[1][2][3].

fosinopril

C30H46NO7P (563.3012)

C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09A - Ace inhibitors, plain > C09AA - Ace inhibitors, plain D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE standard compound; INTERNAL_ID 2247

Telmisartan

C33H30N4O2 (514.2369)

C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09C - Angiotensin ii receptor blockers (arbs), plain > C09CA - Angiotensin ii receptor blockers (arbs), plain C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D047228 - Angiotensin II Type 1 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 2251 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 63 CONFIDENCE standard compound; INTERNAL_ID 8191 This spectrum was obtained at The Multidisciplinary Research Laboratory at Antenor Orrego Private University, Trujillo, La Libertad, Peru.The sample was obtained from a pharmacy.; The sample was dissolved in 1:1 acetonitrile:water and passed through a ACQUITY UPLC BEH C18 1.7um column at 0.6 mL/min in ramp of MPA: 0.1\\\% Formic Acid in water; MPB: 0.1\\\% Formic Acid in Acetonitrile; Contact us: http://www.upao.edu.pe/labinm/ Telmisartan is a potent, long lasting antagonist of angiotensin II type 1 receptor (AT1), selectively inhibiting the binding of 125I-AngII to AT1 receptors with IC50 of 9.2 nM.

Diltiazem

C22H26N2O4S (414.1613)

C - Cardiovascular system > C08 - Calcium channel blockers > C08D - Selective calcium channel blockers with direct cardiac effects > C08DB - Benzothiazepine derivatives C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AE - Muscle relaxants 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 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3017

BISOPROLOL

C18H31NO4 (325.2253)

C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE Reference Standard (Level 1)

hydrochlorothiazide

C7H8ClN3O4S2 (296.9645)

C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D049990 - Membrane Transport Modulators CONFIDENCE Reference Standard (Level 1)

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].

Arginine

C6H14N4O2 (174.1117)

An alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS relative retention time with respect to 9-anthracene Carboxylic Acid is 0.047 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.045 Acquisition and generation of the data is financially supported by the Max-Planck-Society L-Arginine ((S)-(+)-Arginine) is the substrate for the endothelial nitric oxide synthase (eNOS) to generate NO. L-Arginine is transported into vascular smooth muscle cells by the cationic amino acid transporter family of proteins where it is metabolized to nitric oxide (NO), polyamines, or L-proline[1][2]. L-Arginine ((S)-(+)-Arginine) is the substrate for the endothelial nitric oxide synthase (eNOS) to generate NO. L-Arginine is transported into vascular smooth muscle cells by the cationic amino acid transporter family of proteins where it is metabolized to nitric oxide (NO), polyamines, or L-proline[1][2].

furosemide

C12H11ClN2O5S (330.0077)

D045283 - Natriuretic Agents > D004232 - Diuretics > D049994 - Sodium Potassium Chloride Symporter Inhibitors C - Cardiovascular system > C03 - Diuretics > C03C - High-ceiling diuretics > C03CA - Sulfonamides, plain C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49184 - Loop Diuretic D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D000890 - Anti-Infective Agents > D013424 - Sulfanilamides D049990 - Membrane Transport Modulators CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3731; ORIGINAL_PRECURSOR_SCAN_NO 3727 CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3749; ORIGINAL_PRECURSOR_SCAN_NO 3747 CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3780; ORIGINAL_PRECURSOR_SCAN_NO 3777 CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3741; ORIGINAL_PRECURSOR_SCAN_NO 3739 CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3729; ORIGINAL_PRECURSOR_SCAN_NO 3727 CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3727; ORIGINAL_PRECURSOR_SCAN_NO 3723 CONFIDENCE standard compound; INTERNAL_ID 2692 CONFIDENCE standard compound; INTERNAL_ID 4078 CONFIDENCE standard compound; INTERNAL_ID 8501 Furosemide is a potent and orally active inhibitor of Na+/K+/2Cl-?(NKCC) cotransporter, NKCC1 and NKCC2[1].?Furosemide is also a GABAA?receptors antagonist and displays 100-fold selectivity for?α6-containing receptors than?α1-containing receptors. Furosemide acts as a loop diuretic and used for the study of congestive heart failure, hypertension and edema[2].

diphenhydramine

C17H21NO (255.1623)

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 > R06AA - Aminoalkyl ethers 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 D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics D018926 - Anti-Allergic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 2671 CONFIDENCE standard compound; INTERNAL_ID 8588 CONFIDENCE standard compound; INTERNAL_ID 4116 Diphenhydramine is a first-generation histamine H1-receptor antagonist with anti-cholinergic effect. Diphenhydramine hydrochloride can across the ovine blood-brain barrier (BBB) [1][2][3].

betaxolol

C18H29NO3 (307.2147)

C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Betaxolol is a selective beta1 adrenergic receptor blocker that can be used for the research of hypertension and glaucoma.

dobutamine

C18H23NO3 (301.1678)

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 C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents

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

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].

rhyncophylline

C22H28N2O4 (384.2049)

Rhyncholphylline is an alkaloid compound isolated from Uncaria rhynchophyllum. It has high biological activity and is widely used in anti-inflammatory, neuroprotective and other research. Rhyncholphylline is an alkaloid compound isolated from Uncaria rhynchophyllum. It has high biological activity and is widely used in anti-inflammatory, neuroprotective and other research.

Resibufogenin

C24H32O4 (384.23)

Annotation level-1 Resibufogenin is a component of cinobufogenin and has the function of inhibiting oxidative stress and tumor regeneration. Resibufogenin is a component of cinobufogenin and has the function of inhibiting oxidative stress and tumor regeneration.

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

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].

Hippuric acid

C9H9NO3 (179.0582)

C254 - Anti-Infective Agent > C255 - Urinary Anti-Infective Agent An N-acylglycine in which the acyl group is specified as benzoyl. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; QIAFMBKCNZACKA-UHFFFAOYSA-N_STSL_0191_Hippuric acid_2000fmol_180831_S2_L02M02_62; 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 0.317 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.318 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.315 Hippuric Acid (2-Benzamidoacetic acid), an acyl glycine produced by the conjugation of benzoic acid and glycine, is a normal component in urine as a metabolite of aromatic compounds from food. Hippuric Acid (2-Benzamidoacetic acid), an acyl glycine produced by the conjugation of benzoic acid and glycine, is a normal component in urine as a metabolite of aromatic compounds from food.

Dehydrocholic acid

C24H34O5 (402.2406)

Dehydrocholic acid is a synthetic bile acid, manufactured by the oxidation of cholic acid. It acts as a hydrocholeretic, increasing bile output to clear increased bile acid load. 3,7,12-trioxo-5beta-cholanic acid is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate. Dehydrocholic acid is a synthetic bile acid that was prepared from the oxidation of cholic acid with chromic acid. It has been used for stimulation of biliary lipid secretion. The use of dehydrocholic acid in over-the-counter products has been discontinued by Health Canada.

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.

Serotonin

C10H12N2O (176.095)

D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists A primary amino compound that is the 5-hydroxy derivative of tryptamine. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; QZAYGJVTTNCVMB_STSL_0135_Serotonin_8000fmol_180506_S2_LC02_MS02_147; 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 0.054 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053

Captopril

C9H15NO3S (217.0773)

C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09A - Ace inhibitors, plain > C09AA - Ace inhibitors, plain D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C783 - Protease Inhibitor > C247 - ACE Inhibitor D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Annotation level-1 CONFIDENCE standard compound; INTERNAL_ID 2721 CONFIDENCE standard compound; INTERNAL_ID 8619

labetalol

C19H24N2O3 (328.1787)

C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AG - Alpha and beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Labetalol (AH5158) is an orally active selective α1- and non-selective β-adrenergic receptors competitive antagonist. Labetalol, an anti-hypertensive agent, can be used for the research of cardiovascular disease, such as hypertension in pregnancy[1][2][3].

zafirlukast

C31H33N3O6S (575.209)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03D - Other systemic drugs for obstructive airway diseases > R03DC - Leukotriene receptor antagonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D020024 - Leukotriene Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent

piroxicam

C15H13N3O4S (331.0627)

A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxide with the exocyclic nitrogen of 2-aminopyridine. A non-steroidal anti-inflammatory drug of the oxicam class, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, stiffness, tenderness and swelling. 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 > M01AC - Oxicams 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 D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

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

nimodipine

C21H26N2O7 (418.174)

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

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

Fenofibrate (Tricor, Trilipix)

C20H21ClO4 (360.1128)

Fenofibrate. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=49562-28-9 (retrieved 2024-07-12) (CAS RN: 49562-28-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Fenofibrate is a selective PPARα agonist with an EC50 of 30 μM. Fenofibrate also inhibits human cytochrome P450 isoforms, with IC50s of 0.2, 0.7, 9.7, 4.8 and 142.1 μM for CYP2C19, CYP2B6, CYP2C9, CYP2C8, and CYP3A4, respectively.

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

NICORANDIL

C8H9N3O4 (211.0593)

C - Cardiovascular system > C01 - Cardiac therapy > C01D - Vasodilators used in cardiac diseases COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D018977 - Micronutrients > D014815 - Vitamins Same as: D01810 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

mefenamic acid

C15H15NO2 (241.1103)

M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AG - Fenamates 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

Creatinine

C4H7N3O (113.0589)

A lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine. COVID info from COVID-19 Disease Map 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; DDRJAANPRJIHGJ-UHFFFAOYSA-N_STSL_0026_Creatinine_2000fmol_180410_S2_LC02_MS02_34; 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. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles.

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].

Guanidinosuccinic acid

C5H9N3O4 (175.0593)

Guanidinosuccinic acid is a nitrogenous metabolite.

Urate

C5H4N4O3 (168.0283)

D020011 - Protective Agents > D000975 - Antioxidants Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2]. Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2].

2,3-Dihydroxybenzoic acid

C7H6O4 (154.0266)

A dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. D064449 - Sequestering Agents > D002614 - Chelating Agents > D007502 - Iron Chelating Agents Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion. Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion.

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

Homocarnosine

C10H16N4O3 (240.1222)

A histidine derivative that is histidine in which one of the hydrogens attached to the alpha-amino group has been replaced by a 4-aminobutanoyl group.

benzocaine

C9H11NO2 (165.079)

D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AB - Anesthetics for topical use C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AD - Local anesthetics D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations > R02AD - Anesthetics, local N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BA - Esters of aminobenzoic acid D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent CONFIDENCE standard compound; INTERNAL_ID 1023; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10012; ORIGINAL_PRECURSOR_SCAN_NO 10007 CONFIDENCE standard compound; INTERNAL_ID 1023; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10042; ORIGINAL_PRECURSOR_SCAN_NO 10037 CONFIDENCE standard compound; INTERNAL_ID 1023; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10067; ORIGINAL_PRECURSOR_SCAN_NO 10063 CONFIDENCE standard compound; INTERNAL_ID 1023; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10090; ORIGINAL_PRECURSOR_SCAN_NO 10086 CONFIDENCE standard compound; INTERNAL_ID 1023; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10098; ORIGINAL_PRECURSOR_SCAN_NO 10094 CONFIDENCE standard compound; INTERNAL_ID 2726 CONFIDENCE standard compound; INTERNAL_ID 8623 CONFIDENCE standard compound; INTERNAL_ID 8273

L-Homocysteine

C4H9NO2S (135.0354)

A homocysteine that has L configuration. L-Homocysteine, a homocysteine metabolite, is a homocysteine that has L configuration. L-Homocysteine induces upregulation of cathepsin V that mediates vascular endothelial inflammation in hyperhomocysteinaemia[1][2].

Norepinephrine

C8H11NO3 (169.0739)

C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist C78274 - Agent Affecting Cardiovascular System > C126567 - Vasopressor 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

inositol

C6H12O6 (180.0634)

C26170 - Protective Agent > C1509 - Neuroprotective Agent A - Alimentary tract and metabolism > A11 - Vitamins COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS D-chiro-Inositol is an epimer of myo-inositol found in certain mammalian glycosylphosphatidylinositol protein anchors and inositol phosphoglycans possessing insulin-like bioactivity. D-chiro-Inositol is used clinically for the treatment of polycystic ovary syndrome (PCOS) and diabetes mellitus, which can reduce hyperglycemia and ameliorate insulin resistance[1][2][3]. i-Inositol is a chemical compound related to lipids found in many foods, especially fruits such as cantaloupe and oranges. i-Inositol is a chemical compound related to lipids found in many foods, especially fruits such as cantaloupe and oranges. Scyllo-Inositol, an amyloid inhibitor, potentialy inhibits α-synuclein aggregation. Scyllo-Inositol stabilizes a non-fibrillar non-toxic form of amyloid-β peptide (Aβ42) in vitro, reverses cognitive deficits, and reduces synaptic toxicity and lowers amyloid plaques in an Alzheimer's disease mouse model[1]. Scyllo-Inositol, an amyloid inhibitor, potentialy inhibits α-synuclein aggregation. Scyllo-Inositol stabilizes a non-fibrillar non-toxic form of amyloid-β peptide (Aβ42) in vitro, reverses cognitive deficits, and reduces synaptic toxicity and lowers amyloid plaques in an Alzheimer's disease mouse model[1].

Sepiapterin

C9H11N5O3 (237.0862)

C307 - Biological Agent

uric acid

C5H4N4O3 (168.0283)

D020011 - Protective Agents > D000975 - Antioxidants MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; LEHOTFFKMJEONL_STSL_0178_Uric acid_0500fmol_180430_S2_LC02_MS02_188; 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. Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2]. Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2].

chlorpheniramine

C16H19ClN2 (274.1237)

R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AB - Substituted alkylamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics D018926 - Anti-Allergic Agents

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.

Desaminotyrosine

C9H10O3 (166.063)

Desaminotyrosine is a microbially associated metabolite protecting from influenza through augmentation of type I interferon signaling. Desaminotyrosine is a microbially associated metabolite protecting from influenza through augmentation of type I interferon signaling.

AMILORIDE

C6H8ClN7O (229.0479)

D049990 - Membrane Transport Modulators > D026941 - Sodium Channel Blockers > D062686 - Epithelial Sodium Channel Blockers D049990 - Membrane Transport Modulators > D026941 - Sodium Channel Blockers > D062646 - Acid Sensing Ion Channel Blockers C - Cardiovascular system > C03 - Diuretics > C03D - Aldosterone antagonists and other potassium-sparing agents C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49186 - Potassium-Sparing Diuretic C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2314; ORIGINAL_PRECURSOR_SCAN_NO 2312 CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2312; ORIGINAL_PRECURSOR_SCAN_NO 2311 CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2315; ORIGINAL_PRECURSOR_SCAN_NO 2313 CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2304; ORIGINAL_PRECURSOR_SCAN_NO 2302 CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2373; ORIGINAL_PRECURSOR_SCAN_NO 2370 CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2315; ORIGINAL_PRECURSOR_SCAN_NO 2314 CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4866; ORIGINAL_PRECURSOR_SCAN_NO 4864 CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4878; ORIGINAL_PRECURSOR_SCAN_NO 4875 CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4900; ORIGINAL_PRECURSOR_SCAN_NO 4899 CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4909; ORIGINAL_PRECURSOR_SCAN_NO 4907 INTERNAL_ID 1085; 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 4909; ORIGINAL_PRECURSOR_SCAN_NO 4907 CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4914; ORIGINAL_PRECURSOR_SCAN_NO 4912 CONFIDENCE standard compound; INTERNAL_ID 1085; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4905; ORIGINAL_PRECURSOR_SCAN_NO 4903 CONFIDENCE standard compound; INTERNAL_ID 9; HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu) INTERNAL_ID 9; CONFIDENCE standard compound; 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 Flow Injection; CONFIDENCE Reference Standard (Level 1); 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)

Benazepril

C24H28N2O5 (424.1998)

C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09A - Ace inhibitors, plain > C09AA - Ace inhibitors, plain D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent C471 - Enzyme Inhibitor > C783 - Protease Inhibitor > C247 - ACE Inhibitor D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents

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

diclofenac

C14H11Cl2NO2 (295.0167)

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 D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors D - Dermatologicals

Etomidate

C14H16N2O2 (244.1212)

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 N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

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

Milrinone

C12H9N3O (211.0746)

CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 869; ORIGINAL_PRECURSOR_SCAN_NO 865 C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CE - Phosphodiesterase inhibitors D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors > D058987 - Phosphodiesterase 3 Inhibitors C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 859; ORIGINAL_PRECURSOR_SCAN_NO 857 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 857; ORIGINAL_PRECURSOR_SCAN_NO 854 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 861; ORIGINAL_PRECURSOR_SCAN_NO 858 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 861; ORIGINAL_PRECURSOR_SCAN_NO 859 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 863; ORIGINAL_PRECURSOR_SCAN_NO 859 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1584; ORIGINAL_PRECURSOR_SCAN_NO 1582 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1580; ORIGINAL_PRECURSOR_SCAN_NO 1578 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1589; ORIGINAL_PRECURSOR_SCAN_NO 1588 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1605; ORIGINAL_PRECURSOR_SCAN_NO 1603 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1600; ORIGINAL_PRECURSOR_SCAN_NO 1599 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1581; ORIGINAL_PRECURSOR_SCAN_NO 1580

N,N-Dimethylarginine

C8H18N4O2 (202.143)

D004791 - Enzyme Inhibitors Asymmetric dimethylarginine is an endogenous inhibitor of nitric oxide synthase (NOS), and functions as a marker of endothelial dysfunction in a number of pathological states.

terazosin

C19H25N5O4 (387.1906)

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

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

Spironolactone

C24H32O4S (416.2021)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D000451 - Mineralocorticoid Receptor Antagonists C - Cardiovascular system > C03 - Diuretics > C03D - Aldosterone antagonists and other potassium-sparing agents > C03DA - Aldosterone antagonists C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49186 - Potassium-Sparing Diuretic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

pentobarbital

C11H18N2O3 (226.1317)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators

thiopental

C11H18N2O2S (242.1089)

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 N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AF - Barbiturates, plain D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators D002491 - Central Nervous System Agents > D000927 - Anticonvulsants C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

Betamethasone

C22H29FO5 (392.1999)

A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01C - Antiinflammatory agents and antiinfectives in combination > S01CB - Corticosteroids/antiinfectives/mydriatics in combination D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07X - Corticosteroids, other combinations > D07XC - Corticosteroids, potent, other combinations R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids S - Sensory organs > S03 - Ophthalmological and otological preparations > S03B - Corticosteroids > S03BA - Corticosteroids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BA - Corticosteroids, plain C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid S - Sensory organs > S02 - Otologicals > S02B - Corticosteroids > S02BA - Corticosteroids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

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].

CARTEOLOL

C16H24N2O3 (292.1787)

C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents

sildenafil

C22H30N6O4S (474.2049)

G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BE - Drugs used in erectile dysfunction D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors > D058986 - Phosphodiesterase 5 Inhibitors C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor > C2127 - cGMP Phosphodiesterase Inhibitor COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D000089162 - Genitourinary Agents > D064804 - Urological Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

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

Isoreserpin

C33H40N2O9 (608.2734)

D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators Annotation level-1

kukoline

C19H23NO4 (329.1627)

Origin: Plant; Formula(Parent): C19H23NO4; Bottle Name:Sinomenine; PRIME Parent Name:Sinomenine; PRIME in-house No.:V0298; SubCategory_DNP: Isoquinoline alkaloids, Morphine alkaloids D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor C308 - Immunotherapeutic Agent > C2139 - Immunostimulant D018501 - Antirheumatic Agents Sinomenine, an alkaloid extracted from?Sinomenium acutum, is a blocker of the NF-κB activation[1]. Sinomenine also is an activator of μ-opioid receptor[2]. Sinomenine, an alkaloid extracted from?Sinomenium acutum, is a blocker of the NF-κB activation[1]. Sinomenine also is an activator of μ-opioid receptor[2]. Sinomenine, an alkaloid extracted from?Sinomenium acutum, is a blocker of the NF-κB activation[1]. Sinomenine also is an activator of μ-opioid receptor[2].

Desoxycortone

C21H30O3 (330.2195)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AA - Mineralocorticoids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D008901 - Mineralocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid COVID info from WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Origin: Animal, Pregnanes Deoxycorticosterone is a steroid hormone produced by the adrenal gland that possesses mineralocorticoid activity and acts as an aldosterone precursor. Deoxycorticosterone is a steroid hormone produced by the adrenal gland that possesses mineralocorticoid activity and acts as an aldosterone precursor.

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

dantrolene

C14H10N4O5 (314.0651)

M - Musculo-skeletal system > M03 - Muscle relaxants > M03C - Muscle relaxants, directly acting agents > M03CA - Dantrolene and derivatives D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3945; ORIGINAL_PRECURSOR_SCAN_NO 3940 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3956; ORIGINAL_PRECURSOR_SCAN_NO 3954 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3932; ORIGINAL_PRECURSOR_SCAN_NO 3929 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3942; ORIGINAL_PRECURSOR_SCAN_NO 3939 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3694; ORIGINAL_PRECURSOR_SCAN_NO 3692 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3687; ORIGINAL_PRECURSOR_SCAN_NO 3685

Cyclic GMP

C10H12N5O7P (345.0474)

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

Uridine triphosphate

C9H15N2O15P3 (483.9685)

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

Acetylcholine

C7H16NO2+ (146.1181)

S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EB - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists Actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

15-keto-Prostaglandin E2

C20H30O5 (350.2093)

Carboprost

C21H36O5 (368.2563)

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

Rhapontin

C21H24O9 (420.142)

Rhapontin is a member of the class of compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Rhapontin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Rhapontin can be found in garden rhubarb, which makes rhapontin a potential biomarker for the consumption of this food product. Rhapontin has beneficial effects on diabetic mice, and in vitro results suggest it may be relevant to Alzheimers disease with an action on beta amyloid . Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1]. Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1].

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].

Sulfur oxide

O2S (63.9619)

D004785 - Environmental Pollutants > D000393 - Air Pollutants

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].

FA 20:4;O4

C20H32O6 (368.2199)

D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides

FA 20:5;O3

C20H30O5 (350.2093)

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).

Androstenediol

C19H30O2 (290.2246)

A 3beta-hydroxy-Delta(5)-steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid

fludrocortisone

C21H29FO5 (380.1999)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AA - Mineralocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents

DL-Lysine

C6H14N2O2 (146.1055)

DL-Lysine is a racemic mixture of the D-Lysine and L-Lysine. Lysine is an α-amino acid that is used in the biosynthesis of proteins[1].

Neurokinin B

C55H79N13O14S2 (1209.5311)

D018377 - Neurotransmitter Agents > D015320 - Tachykinins

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

Ethidium

C21H20N3+ (314.1657)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D004396 - Coloring Agents > D005456 - Fluorescent Dyes D004791 - Enzyme Inhibitors

apocynin

C9H10O3 (166.063)

D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents D004791 - Enzyme Inhibitors Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5].

3-Isobutyl-1-methylxanthine

C10H14N4O2 (222.1117)

D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors

Piral

C6H6O3 (126.0317)

D020011 - Protective Agents > D000975 - Antioxidants Pyrogallol is a polyphenol compound, which has anti-fungal and anti-psoriatic properties. Pyrogallol is a reductant that is able to generate free radicals, in particular superoxide anions. Pyrogallol is a polyphenol compound, which has anti-fungal and anti-psoriatic properties. Pyrogallol is a reductant that is able to generate free radicals, in particular superoxide anions.

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.

A3925_SIGMA

C20H32O2 (304.2402)

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

toddaline

C21H18NO4+ (348.1236)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000970 - Antineoplastic Agents

AI3-37306

C12H12O2 (188.0837)

Senkyunolide A

C12H16O2 (192.115)

Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2]. Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2].

5-HTA

C10H12N2O (176.095)

D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists

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].

Artonil

C10H12N2 (160.1)

M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators > C04AB - Imidazoline derivatives 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 > D014665 - Vasodilator Agents

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].

c0588

C8H10O3 (154.063)

Vanillyl alcohol (p-(Hydroxymethyl)guaiacol), derived from vanillin, is a phenolic alcohol and is used as a flavoring agent in foods and beverages[1]. Vanillyl alcohol (p-(Hydroxymethyl)guaiacol), derived from vanillin, is a phenolic alcohol and is used as a flavoring agent in foods and beverages[1].

Acid C-9

C9H18O2 (158.1307)

D000890 - Anti-Infective Agents > D000935 - Antifungal Agents Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1]. Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1].

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

CHEBI:2197

C15H10O7 (302.0427)

83-32-9

C12H10 (154.0782)

Uretan

C3H7NO2 (89.0477)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D009676 - Noxae > D002273 - Carcinogens D000970 - Antineoplastic Agents Urethane (Ethyl carbamate), the ethyl ester of carbamic acid, is a byproduct of fermentation found in various food products. Urethane has the ability to suppress bacterial, protozoal, sea urchin egg, and plant tissue growth in vitro[1]. Urethane (Ethyl carbamate), the ethyl ester of carbamic acid, is a byproduct of fermentation found in various food products. Urethane has the ability to suppress bacterial, protozoal, sea urchin egg, and plant tissue growth in vitro[1].

Krebiozen

C4H7N3O (113.0589)

COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles.

29307-60-6

C23H34O15 (550.1898)

Genipin 1-β-D-gentiobioside (Genipin 1-gentiobioside) is one of the most abundant and bioactive iridoid glycosides in Gardenia jasminoides Ellis, which possesses hepatoprotective, anti-inflammatory, antioxidant, and antithrombotic activities. Genipin 1-β-D-gentiobioside (Genipin 1-gentiobioside) is one of the most abundant and bioactive iridoid glycosides in Gardenia jasminoides Ellis, which possesses hepatoprotective, anti-inflammatory, antioxidant, and antithrombotic activities.

FR-1294

C7H6O4 (154.0266)

D064449 - Sequestering Agents > D002614 - Chelating Agents > D007502 - Iron Chelating Agents Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion. Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion.

Acetylcholine

C7H16NO2+ (146.1181)

Acetylcholine (ACh) is a neurotransmitter. Acetylcholine in vertebrates is the major transmitter at neuromuscular junctions, autonomic ganglia, parasympathetic effector junctions, a subset of sympathetic effector junctions, and at many sites in the central nervous system. Its physiological and pharmacological effects, metabolism, release, and receptors have been well documented in several species. ACh has been considered an important excitatory neurotransmitter in the carotid body (CB). Various nicotinic and muscarinic ACh receptors are present in both afferent nerve endings and glomus cells. Therefore, ACh can depolarize or hyperpolarize the cell membrane depending on the available receptor type in the vicinity. Binding of ACh to its receptor can create a wide variety of cellular responses including opening cation channels (nicotinic ACh receptor activation), releasing Ca2+ from intracellular storage sites (via muscarinic ACh receptors), and modulating activities of K+ and Ca2+ channels. Interactions between ACh and other neurotransmitters (dopamine, adenosine, nitric oxide) have been known, and they may induce complicated responses. Cholinergic biology in the CB differs among species and even within the same species due to different genetic composition. Development and environment influence cholinergic biology. Pharmacological data clearly indicate that both muscarinic and nicotinic acetylcholine receptors have a role in the encoding of new memories. Localized lesions and antagonist infusions demonstrate the anatomical locus of these cholinergic effects, and computational modeling links the function of cholinergic modulation to specific cellular effects within these regions. Acetylcholine has been shown to increase the strength of afferent input relative to feedback, to contribute to theta rhythm oscillations, activate intrinsic mechanisms for persistent spiking, and increase the modification of synapses. These effects might enhance different types of encoding in different cortical structures. In particular, the effects in entorhinal and perirhinal cortex and hippocampus might be important for encoding new episodic memories. The role of ACh in attention has been repeatedly demonstrated in several tasks. Acetylcholine is linked to response accuracy in voluntary and reflexive attention and also to response speed in reflexive attention. It is well known that those with Attention-deficit/hyperactivity disorders tend to be inaccurate and slow to respond. (PMID:17284361, 17011181, 15556286). Acetylcholine has been found to be a microbial product, urinary acetylcholine is produced by Lactobacillus (PMID:24621061). S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EB - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Occurs in Capsella bursa-pastoris (shepherds purse) COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Sapropterin

C9H15N5O3 (241.1175)

A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AX - Various alimentary tract and metabolism products A tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1R,2S-enantiomer). C26170 - Protective Agent > C275 - Antioxidant Sapropterin is converted from 7,8-dihydroneopterin triphosphate by 6-pyruvoyl tetrahydropterin synthase and sepiapterin reductase. It is essential in the formation of neurotransmitters and for nitric oxide synthase (PMID 16946131). [HMDB] Tetrahydrobiopterin ((Rac)-Sapropterin) is a cofactor of the aromatic amino acid hydroxylases enzymes and also acts as an essential cofactor for all nitric oxide synthase (NOS) isoforms.

11-Dehydro-thromboxane B2

C20H32O6 (368.2199)

A thromboxane obtained by formal oxidation of the hemiacetal hydroxy function of thromboxane B2.

(6S)-1-[4-(dimethylamino)-3-methylbenzyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

C31H32N4O3 (508.2474)

D057911 - Angiotensin Receptor Antagonists > D057912 - Angiotensin II Type 2 Receptor Blockers D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

zeaxanthin bis(beta-D-glucoside)

C52H76O12 (892.5336)

D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

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].

Cirsilineol

C18H16O7 (344.0896)

Cirsilineol is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3 and hydroxy groups at positions 5 and 4 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone. Cirsilineol is a natural product found in Thymus herba-barona, Salvia tomentosa, and other organisms with data available. See also: Tangerine peel (part of). A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3 and hydroxy groups at positions 5 and 4 respectively.

CrocinII

C38H54O19 (814.3259)

Beta-D-gentiobiosyl beta-D-glucosyl crocetin is a diester resulting from the formal condensation of the carboxylic acid group of beta-D-gentiobiosyl crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a beta-D-glucoside and a diester. Crocetin gentiobiosylglucosyl ester is a natural product found in Gardenia jasminoides and Crocus sativus with data available. Crocin II is isolated from the fruit of Gardenia jasminoides with antioxidant, anticancer, and antidepressant activity. Crocin II inhibits NO production with an IC50 value of 31.1 μM. Crocin II suppresses the expressions of protein and m-RNA of iNOS and COX-2[1]. Crocin II is isolated from the fruit of Gardenia jasminoides with antioxidant, anticancer, and antidepressant activity. Crocin II inhibits NO production with an IC50 value of 31.1 μM. Crocin II suppresses the expressions of protein and m-RNA of iNOS and COX-2[1].

Oxygen

O2 (31.9898)

V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AN - Medical gases

urethane

C3H7NO2 (89.0477)

A carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D009676 - Noxae > D002273 - Carcinogens D000970 - Antineoplastic Agents Urethane (Ethyl carbamate), the ethyl ester of carbamic acid, is a byproduct of fermentation found in various food products. Urethane has the ability to suppress bacterial, protozoal, sea urchin egg, and plant tissue growth in vitro[1]. Urethane (Ethyl carbamate), the ethyl ester of carbamic acid, is a byproduct of fermentation found in various food products. Urethane has the ability to suppress bacterial, protozoal, sea urchin egg, and plant tissue growth in vitro[1].

thiouracil

C4H4N2OS (128.0044)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents A nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. C471 - Enzyme Inhibitor > C29574 - Nitric Oxide Synthase Inhibitor D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents 2-Thiouracil (Thiouracil) is an antithyroid compound. 2-Thiouracil can function as a highly specific melanoma seeker. 2-Thiouracil is a selective inhibitor of neuronal nitric oxide synthase (nNOS) with a Ki of 20 μM[1][2].

Atorvastatin

C33H35FN2O5 (558.253)

C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AA - Hmg coa reductase inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor D009676 - Noxae > D000963 - Antimetabolites Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Atorvastatin is an orally active HMG-CoA reductase inhibitor, has the ability to effectively decrease blood lipids. Atorvastatin inhibits human SV-SMC proliferation and invasion with IC50s of 0.39 μM and 2.39 μM, respectively[1][2][3].

sulfur dioxide

O2S (63.9619)

D004785 - Environmental Pollutants > D000393 - Air Pollutants

Streptozocin

C8H15N3O7 (265.091)

An N-nitrosourea that is an antibiotic produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AD - Nitrosoureas D000970 - Antineoplastic Agents

Raloxifene

C28H27NO4S (473.1661)

G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03X - Other sex hormones and modulators of the genital system > G03XC - Selective estrogen receptor modulators D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D020847 - Estrogen Receptor Modulators D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists 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 COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D050071 - Bone Density Conservation Agents C1892 - Chemopreventive Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Raloxifene (Keoxifene) is a benzothiophene-derived selective estrogen receptor modulator (SERM). Raloxifene has estrogen-agonistic effects on bone and lipids and estrogen-antagonistic effects on the breast and uterus. Raloxifene is used for breast cancer and osteoporosis research[1].

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].

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

enflurane

C3H2ClF5O (183.9714)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AB - Halogenated hydrocarbons C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

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].

hydroxyprogesterone caproate

C27H40O4 (428.2926)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone

Calcium chloride

CaCl2 (109.9003)

C78275 - Agent Affecting Blood or Body Fluid > C29730 - Electrolyte Replacement Agent

Candesartan cilexetil

C33H34N6O6 (610.254)

C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D047228 - Angiotensin II Type 1 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Candesartan Cilexetil (TCV-116) is an angiotensin II receptor inhibitor. Candesartan Cilexetil ameliorates the pulmonary fibrosis and has antiviral and skin wound healing effect. Candesartan Cilexetil can be used for the research of high blood pressure[1][2][3][4][5][6].

brimonidine

C11H10BrN5 (291.012)

S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EA - Sympathomimetics in glaucoma therapy S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics > S01GA - Sympathomimetics used as decongestants C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78283 - Agent Affecting Organs of Special Senses > C29705 - Anti-glaucoma Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D - Dermatologicals Brimonidine (UK 14304) is a full α2-adrenergic receptor (α2-AR) agonist.

Eprosartan

C23H24N2O4S (424.1457)

C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09C - Angiotensin ii receptor blockers (arbs), plain > C09CA - Angiotensin ii receptor blockers (arbs), plain C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D057912 - Angiotensin II Type 2 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Eprosartan (SKF-108566J free base) is a selective, competitive, nonpeptid and orally active angiotensin II receptor antagonist, used as an antihypertensive. Eprosartan binds angiotensin II receptor with IC50s of 9.2 nM and 3.9 nM in rat and human adrenal cortical membranes, respectively [1].

ACENAPHTHENE

C12H10 (154.0782)

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

GUANETHIDINE

C10H22N4 (198.1844)

C - Cardiovascular system > C02 - Antihypertensives > C02C - Antiadrenergic agents, peripherally acting > C02CC - Guanidine derivatives D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents

(1R)-2-phenylcyclopropan-1-amine

C9H11N (133.0891)

N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors

Tirofiban

C22H36N2O5S (440.2345)

B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Aldosterone

C21H28O5 (360.1937)

A pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney. H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AA - Mineralocorticoids 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

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

3β,5α,6β-Trihydroxycholestane

C27H48O3 (420.3603)

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

Oxotremorine

C12H18N2O (206.1419)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists

2-Amino-3H-phenoxazin-3-one

C12H8N2O2 (212.0586)

PGF1alpha

C20H36O5 (356.2563)

Calcium Cation

Ca+2 (39.9626)

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].

DL-Arginine

C6H14N4O2 (174.1117)

DL-Arginine is used in physicochemical analysis of amino acid complexation dynamics and crystal structure formations. DL-Arginine is used in physicochemical analysis of amino acid complexation dynamics and crystal structure formations.

Inositol 1-phosphate

C6H13O9P (260.0297)

Superoxide

O2- (31.9898)

D009676 - Noxae > D016877 - Oxidants > D013481 - Superoxides D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides

THIORPHAN

C12H15NO3S (253.0773)

D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors

Adenosine tetraphosphate

C10H17N5O16P4 (586.9621)

N-formylkynurenine

C11H12N2O4 (236.0797)

1D-myo-inositol 1,4-bisphosphate

C6H14O12P2 (339.9961)

Polidocanol

C30H62O10 (582.4343)

C - Cardiovascular system > C05 - Vasoprotectives > C05B - Antivaricose therapy > C05BB - Sclerosing agents for local injection C274 - Antineoplastic Agent > C2196 - Antimetastatic Agent C78274 - Agent Affecting Cardiovascular System

DESMOPRESSIN

C46H64N14O12S2 (1068.4269)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H01 - Pituitary and hypothalamic hormones and analogues > H01B - Posterior pituitary lobe hormones > H01BA - Vasopressin and analogues C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C80212 - Antidiuretic Hormone Analogue D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D014667 - Vasopressins D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D006401 - Hematologic Agents > D003029 - Coagulants > D006490 - Hemostatics D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D050034 - Antidiuretic Agents

DL-Penicillamine

C5H11NO2S (149.051)

D064449 - Sequestering Agents > D002614 - Chelating Agents D020011 - Protective Agents > D000931 - Antidotes D018501 - Antirheumatic Agents

Naadp

C21H28N6O18P3+ (745.0673)

4,4-Methylenedianiline

C13H14N2 (198.1157)

D009676 - Noxae > D002273 - Carcinogens

butylidenephthalide

C12H12O2 (188.0837)

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

SC-58125

C17H12F4N2O2S (384.0556)

D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

NPPB

C16H16N2O4 (300.111)

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

GYKI 52466

C17H15N3O2 (293.1164)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D020011 - Protective Agents

BW619c89

C15H16Cl3N5 (371.0471)

D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents C26170 - Protective Agent > C1509 - Neuroprotective Agent D049990 - Membrane Transport Modulators D020011 - Protective Agents

Benzamil

C13H14ClN7O (319.0948)

2-Me 5-HT

C11H14N2O (190.1106)

2-Methyl-5-HT (2-Methyl-5-hydroxytryptamine) is a potent and selective 5-HT3 receptor agonist. 2-Methyl-5-HT is shown to display anti-depressive-like effects[1].

Nookatone

C15H22O (218.1671)

11,12,15-THETA

C20H34O5 (354.2406)

NS-1619

C15H8F6N2O2 (362.049)

Fluo-3

C36H30Cl2N2O13 (768.1125)

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

Azidopine

C27H26F3N5O5 (557.1886)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D000345 - Affinity Labels

PD 123177

C29H28N4O3 (480.2161)

2-Amino-5-(amino-dimethylamino-methylidene)amino-pentanoic acid

C8H18N4O2 (202.143)

9,10-DHOA