Subcellular Location: Lipid-anchor

5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one

C14H12O3 (228.0786)

5,6-Dehydrokawain is an aromatic ether and a member of 2-pyranones. Desmethoxyyangonin is a natural product found in Alpinia blepharocalyx, Alpinia rafflesiana, and other organisms with data available. See also: Piper methysticum root (part of). 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one is found in beverages. 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one is found in kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damag Found in kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage Desmethoxyyangonin is one of the six major kavalactones found in the Piper methysticum (kava) plant; reversible inhibitor of MAO-B. Desmethoxyyangonin is one of the six major kavalactones found in the Piper methysticum (kava) plant; reversible inhibitor of MAO-B.

Gracillin

C45H72O17 (884.4769)

Gracillin is a triterpenoid. Gracillin is a natural product found in Dracaena draco, Clintonia udensis, and other organisms with data available. Gracillin is a steroidal saponin extracted from the roots of the plant and has anti-tumor properties. Gracillin is a steroidal saponin extracted from the roots of the plant and has anti-tumor properties.

Thymidine

C10H14N2O5 (242.0903)

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

Adenosine

C10H13N5O4 (267.0967)

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

Cordycepin

C10H13N5O3 (251.1018)

Cordycepin is a 3-deoxyribonucleoside and a member of adenosines. It has a role as an antimetabolite and a nucleoside antibiotic. Cordycepin has been used in trials studying the treatment of Leukemia. Cordycepin is a natural product found in Aspergillus nidulans, Streptomyces sparsogenes, and other organisms with data available. Cordycepin is a purine nucleoside antimetabolite and antibiotic isolated from the fungus Cordyceps militaris with potential antineoplastic, antioxidant, and anti-inflammatory activities. Cordycepin is an inhibitor of polyadenylation, activates AMP-activated protein kinase (AMPK) and reduces mammalian target of rapamycin (mTOR) signaling, which may result in both the induction of tumor cell apoptosis and a decrease in tumor cell proliferation. mTOR, a serine/threonine kinase belonging to the phosphatidylinositol 3-kinase (PI3K)-related kinase (PIKK) family, plays an important role in the PI3K/AKT/mTOR signaling pathway that regulates cell growth and proliferation, and its expression or activity is frequently dysregulated in human cancers. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D009676 - Noxae > D009153 - Mutagens D000970 - Antineoplastic Agents Cordycepin (3'-Deoxyadenosine) is a nucleoside derivative and inhibits IL-1β-induced MMP-1 and MMP-3 expression in rheumatoid arthritis synovial fibroblasts (RASFs) in a dose-dependent manner[1]. Cordycepin kills Mycobacterium tuberculosis through hijacking the bacterial adenosine kinase[2]. Cordycepin (3'-Deoxyadenosine) is a nucleoside derivative and inhibits IL-1β-induced MMP-1 and MMP-3 expression in rheumatoid arthritis synovial fibroblasts (RASFs) in a dose-dependent manner[1]. Cordycepin kills Mycobacterium tuberculosis through hijacking the bacterial adenosine kinase[2]. Cordycepin (3'-Deoxyadenosine) is a nucleoside derivative and inhibits IL-1β-induced MMP-1 and MMP-3 expression in rheumatoid arthritis synovial fibroblasts (RASFs) in a dose-dependent manner[1]. Cordycepin kills Mycobacterium tuberculosis through hijacking the bacterial adenosine kinase[2].

Azelaic acid

C9H16O4 (188.1049)

Nonanedioic acid is an alpha,omega-dicarboxylic acid that is heptane substituted at positions 1 and 7 by carboxy groups. It has a role as an antibacterial agent, an antineoplastic agent, a dermatologic drug and a plant metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of an azelaate(2-) and an azelaate. Azelaic acid is a saturated dicarboxylic acid found naturally in wheat, rye, and barley. It is also produced by Malassezia furfur, also known as Pityrosporum ovale, which is a species of fungus that is normally found on human skin. Azelaic acid is effective against a number of skin conditions, such as mild to moderate acne, when applied topically in a cream formulation of 20\\\\\%. It works in part by stopping the growth of skin bacteria that cause acne, and by keeping skin pores clear. Azelaic acids antimicrobial action may be attributable to inhibition of microbial cellular protein synthesis. Azelaic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). The physiologic effect of azelaic acid is by means of Decreased Protein Synthesis, and Decreased Sebaceous Gland Activity. Azelaic Acid is a naturally occurring dicarboxylic acid produced by Malassezia furfur and found in whole grain cereals, rye, barley and animal products. Azelaic acid possesses antibacterial, keratolytic, comedolytic, and anti-oxidant activity. Azelaic acid is bactericidal against Proprionibacterium acnes and Staphylococcus epidermidis due to its inhibitory effect on the synthesis of microbial cellular proteins. Azelaic acid exerts its keratolytic and comedolytic effects by reducing the thickness of the stratum corneum and decreasing the number of keratohyalin granules by reducing the amount and distribution of filaggrin in epidermal layers. Azelaic acid also possesses a direct anti-inflammatory effect due to its scavenger activity of free oxygen radical. This drug is used topically to reduce inflammation associated with acne and rosacea. Azelaic acid is a saturated dicarboxylic acid found naturally in wheat, rye, and barley. It is a natural substance that is produced by Malassezia furfur (also known as Pityrosporum ovale), a yeast that lives on normal skin. It is effective against a number of skin conditions, such as mild to moderate acne, when applied topically in a cream formulation of 20\\\\\%. It works in part by stopping the growth of skin bacteria that cause acne, and by keeping skin pores clear. Azelaic acids antimicrobial action may be attributable to inhibition of microbial cellular protein synthesis. See also: Azelaic acid; niacinamide (component of) ... View More ... Azelaic acid (AZA) is a naturally occurring saturated nine-carbon dicarboxylic acid (COOH (CH2)7-COOH). It possesses a variety of biological actions both in vitro and in vivo. Interest in the biological activity of AZA arose originally out of studies of skin surface lipids and the pathogenesis of hypochromia in pityriasis versicolor infection. Later, it was shown that Pityrosporum can oxidize unsaturated fatty acids to C8-C12 dicarboxylic acids that are cornpetitive inhibitors of tyrosinase in vitro. Azelaic acid was chosen for further investigation and development of a new topical drug for treating hyperpigmentary disorders for the following reasons: it possesses a middle-range of antityrosinase activity, is inexpensive, and more soluble to be incorporated into a base cream than other dicarboxylic acids. Azelaic acid is another option for the topical treatment of mild to moderate inflammatory acne vulgaris. It offers effectiveness similar to that of other agents without the systemic side effects of oral antibiotics or the allergic sensitization of topical benzoyl peroxide and with less irritation than tretinoin. Azelaic acid is less expensive than certain other prescription acne preparations, but it is much more expensive than nonprescription benzoyl peroxide preparations. Whether it is safe and effective when used in combination with other agents is not known. (PMID: 7737781, 8961845). An alpha,omega-dicarboxylic acid that is heptane substituted at positions 1 and 7 by carboxy groups. Plants biology In plants, azelaic acid serves as a "distress flare" involved in defense responses after infection.[7] It serves as a signal that induces the accumulation of salicylic acid, an important component of a plant's defensive response.[8] Human biology The mechanism of action in humans is thought to be through the inhibition of hyperactive protease activity that converts cathelicidin into the antimicrobial skin peptide LL-37.[9] Polymers and related materials Esters of this dicarboxylic acid find applications in lubrication and plasticizers. In lubricant industries it is used as a thickening agent in lithium complex grease. With hexamethylenediamine, azelaic acid forms Nylon-6,9, which finds specialized uses as a plastic.[4] Medical Azelaic acid is used to treat mild to moderate acne, both comedonal acne and inflammatory acne.[10][11] It belongs to a class of medication called dicarboxylic acids. It works by killing acne bacteria that infect skin pores. It also decreases the production of keratin, which is a natural substance that promotes the growth[clarification needed] of acne bacteria.[12] Azelaic acid is also used as a topical gel treatment for rosacea, due to its ability to reduce inflammation.[11] It clears the bumps and swelling caused by rosacea. In topical pharmaceutical preparations and scientific research AzA is typically used in concentrations between 15\\\% and 20\\\% but some research demonstrates that in certain vehicle formulations the pharmaceutical effects of 10\\\% Azelaic acid has the potential to be fully comparable to that of some 20\\\% creams.[13] Acne treatment Azelaic acid is effective for mild to moderate acne when applied topically at a 15\\\%-20\\\% concentration.[14][15][16][17] In patients with moderate acne, twice daily application over 3 months of 20\\\% AzA significantly reduced the number of comedones, papules, and pustules;[18][19] at this strength, it’s considered to be as effective as benzoyl peroxide 5\\\%, tretinoin 0.05\\\%, erythromycin 2\\\%, and oral tetracycline at 500 mg-1000 mg.[20][21] In a comparative review of effects of topical AzA, Salicylic acid, Nicotinamide, Sulfur, Zinc, and alpha-hydroxy acid, AzA had more high-quality evidence of effectiveness than the rest.[22] Results can be expected after 4 weeks of twice-daily treatment. The effectiveness of long term use is unclear, but it’s been recommended that AzA be used for at least 6 months continuously for maintenance.[20] Whitening agent Azelaic acid is used for treatment of skin pigmentation, including melasma and postinflammatory hyperpigmentation, particularly in those with darker skin types. It has been recommended as an alternative to hydroquinone.[23] As a tyrosinase inhibitor,[5] azelaic acid reduces synthesis of melanin.[24] According to one report in 1988, azelaic acid in combination with zinc sulfate in vitro was found to be a potent (90\\\% inhibition) 5α-reductase inhibitor, similar to the hair loss drugs finasteride and dutasteride.[25] In vitro research during mid-1980s evaluating azelaic acid's depigmenting (whitening) capability concluded it is effective (cytotoxic to melanocytes) at only high concentrations.[26] A 1996 review claimed 20\\\% AzA is as potent as 4\\\% hydroquinone after a period of application of three months without the latter's adverse effects and even more effective if applied along with tretinoin for the same period of time.[27][19] Azelaic acid is a nine-carbon dicarboxylic acid. Azelaic acid has antimicrobial activity against Propionibacterium acnes and Staphylococcus epidermidis through inhibition of microbial cellular prorein synthesis. Azelaic acid has hypopigmentation action resulting from its ability to scavenge free radicals[1][2]. Azelaic acid is a nine-carbon dicarboxylic acid. Azelaic acid has antimicrobial activity against Propionibacterium acnes and Staphylococcus epidermidis through inhibition of microbial cellular prorein synthesis. Azelaic acid has hypopigmentation action resulting from its ability to scavenge free radicals[1][2].

Coniferaldehyde

C10H10O3 (178.063)

Coniferaldehyde (CAS: 458-36-6), also known as 4-hydroxy-3-methoxycinnamaldehyde or ferulaldehyde, 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. Coniferaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, coniferaldehyde is found, on average, in the highest concentration within sherries. Coniferaldehyde has also been detected, but not quantified in, several different foods, such as highbush blueberries, lima beans, Chinese cabbages, loquats, and greenthread tea. This could make coniferaldehyde a potential biomarker for the consumption of these foods. BioTransformer predicts that coniferaldehyde is a product of caffeic aldehyde metabolism via a catechol-O-methylation-pattern2 reaction catalyzed by the enzyme catechol O-methyltransferase (PMID: 30612223). Coniferyl aldehyde, also known as 4-hydroxy-3-methoxycinnamaldehyde or 4-hm-ca, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Coniferyl aldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Coniferyl aldehyde can be found in a number of food items such as pear, common walnut, kelp, and citrus, which makes coniferyl aldehyde a potential biomarker for the consumption of these food products. Coniferyl aldehyde is a low molecular weight phenolic compound susceptible to be extracted from cork stoppers into wine . Coniferyl aldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a phenylpropanoid and a member of guaiacols. It is functionally related to an (E)-cinnamaldehyde. 4-Hydroxy-3-methoxycinnamaldehyde is a natural product found in Pandanus utilis, Microtropis japonica, and other organisms with data available. A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3. Acquisition and generation of the data is financially supported in part by CREST/JST. Coniferaldehyde (Ferulaldehyde) is an effective inducer of heme oxygenase-1 (HO-1). Coniferaldehyde exerts anti-inflammatory properties in response to LPS. Coniferaldehyde inhibits LPS-induced apoptosis through the PKCα/β II/Nrf-2/HO-1 dependent pathway in RAW264.7 macrophage cells[1]. Coniferaldehyde (Ferulaldehyde) is an effective inducer of heme oxygenase-1 (HO-1). Coniferaldehyde exerts anti-inflammatory properties in response to LPS. Coniferaldehyde inhibits LPS-induced apoptosis through the PKCα/β II/Nrf-2/HO-1 dependent pathway in RAW264.7 macrophage cells Coniferaldehyde. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=458-36-6 (retrieved 2024-09-04) (CAS RN: 458-36-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Ingenol

C20H28O5 (348.1937)

Ingenol is a tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer). It is a tetracyclic diterpenoid and a cyclic terpene ketone. Ingenol is a natural product found in Euphorbia villosa, Euphorbia illirica, and other organisms with data available. Ingenol is a PKC activator, with a Ki of 30 μM, with antitumor activity. Ingenol is a PKC activator, with a Ki of 30 μM, with antitumor activity.

Luteolin 7-glucoside

C21H20O11 (448.1006)

Luteolin 7-O-beta-D-glucoside is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It is functionally related to a luteolin. It is a conjugate acid of a luteolin 7-O-beta-D-glucoside(1-). Cynaroside is a natural product found in Verbascum lychnitis, Carex fraseriana, and other organisms with data available. See also: Cynara scolymus leaf (part of); Lonicera japonica flower (part of); Chamaemelum nobile flower (part of). Luteolin 7-glucoside is found in anise. Luteolin 7-glucoside is a constituent of the leaves of Capsicum annuum (red pepper).Cynaroside is a flavone, a flavonoid-like chemical compound. It is a 7-O-glucoside of luteolin and can be found in dandelion coffee, in Ferula varia and F. foetida in Campanula persicifolia and C. rotundifolia and in Cynara scolymus (artichoke) A glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. Constituent of the leaves of Capsicum annuum (red pepper) Cynaroside (Luteolin 7-glucoside) is a flavonoid compound that exhibits anti-oxidative capabilities. Cynaroside is also a potent influenza RNA-dependent RNA polymerase inhibitor with an IC50 of 32 nM. Cynaroside also is a promising inhibitor for H2O2-induced apoptosis, has cytoprotection against oxidative stress-induced cardiovascular diseases. Cynaroside also has antibacterial, antifungal and anticancer activities, antioxidant and anti-inflammatory activities[1][3][4][5].

Sudan_II

C18H16N2O (276.1263)

C.i. solvent orange 7 appears as red crystals. Insoluble in water. Sudan II is a member of azobenzenes.

Scopolin

C16H18O9 (354.0951)

Scopolin is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of coumarins and a beta-D-glucoside. It is functionally related to a scopoletin. Scopolin is a natural product found in Artemisia ordosica, Astragalus onobrychis, and other organisms with data available. See also: Chamaemelum nobile flower (part of). A member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Scopolin is a coumarin isolated from Arabidopsis thaliana (Arabidopsis) roots[1]. Scopolin attenuated hepatic steatosis through activation of SIRT1-mediated signaling cascades[2]. Scopolin is a coumarin isolated from Arabidopsis thaliana (Arabidopsis) roots[1]. Scopolin attenuated hepatic steatosis through activation of SIRT1-mediated signaling cascades[2]. Scopolin is a coumarin isolated from Arabidopsis thaliana (Arabidopsis) roots[1]. Scopolin attenuated hepatic steatosis through activation of SIRT1-mediated signaling cascades[2].

Luteolin 7-glucuronide

C21H18O12 (462.0798)

Luteolin 7-glucuronide, also known as cyanidenon-7-O-B-D-glucuronate or luteolin 7-O-beta-D-glucuronopyranoside, is a member of the class of compounds known as flavonoid-7-o-glucuronides. Flavonoid-7-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Luteolin 7-glucuronide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Luteolin 7-glucuronide can be found in a number of food items such as globe artichoke, wild carrot, carrot, and lettuce, which makes luteolin 7-glucuronide a potential biomarker for the consumption of these food products. Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively. Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively.

Veratrole_alcohol

C9H12O3 (168.0786)

(3,4-dimethoxyphenyl)methanol is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has a role as a fungal metabolite. It is a member of benzyl alcohols, a primary alcohol and a dimethoxybenzene. 3,4-Dimethoxybenzyl alcohol is a natural product found in Croton lechleri and Cucurbita pepo with data available. A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. Veratryl alcohol (3,4-Dimethoxybenzenemethanol), a secondary metabolite of some lignin degrading fungi, is commonly used nonphenolic substrate for assaying ligninolytic activity[1][2]. Veratryl alcohol (3,4-Dimethoxybenzenemethanol), a secondary metabolite of some lignin degrading fungi, is commonly used nonphenolic substrate for assaying ligninolytic activity[1][2].

Moupinamide

C18H19NO4 (313.1314)

N-feruloyltyramine is a member of tyramines. It has a role as a metabolite. Moupinamide is a natural product found in Zanthoxylum beecheyanum, Polyalthia suberosa, and other organisms with data available. See also: Tobacco Leaf (part of); Cannabis sativa subsp. indica top (part of); Ipomoea aquatica leaf (part of). Alkaloid from Piper nigrum. Moupinamide is found in many foods, some of which are nutmeg, amaranth, sapodilla, and orange bell pepper. Moupinamide is found in eggplant. Moupinamide is an alkaloid from Piper nigru CASMI2013 Challenge_1 MS2 data; [MS1] MSJ00001 CASMI2013 Challenge_1 MS1 data; [MS2] MSJ00002 N-trans-Feruloyltyramine (N-feruloyltyramine), an alkaloid from Piper nigru, is an inhibitor of COX1 and COX2, with potential antioxidant properties. N-trans-Feruloyltyramine possesses anti-inflammatory activity[1]. N-trans-Feruloyltyramine (N-feruloyltyramine), an alkaloid from Piper nigru, is an inhibitor of COX1 and COX2, with potential antioxidant properties. N-trans-Feruloyltyramine possesses anti-inflammatory activity[1].

(S)-[10]-Gingerol

C21H34O4 (350.2457)

(10)-Gingerol is a beta-hydroxy ketone, a member of phenols and a monomethoxybenzene. (10)-Gingerol is a natural product found in Zingiber officinale with data available. See also: Ginger (part of). (S)-[10]-Gingerol is found in ginger. (S)-[10]-Gingerol is a constituent of ginger, the rhizome of Zingiber officinale. Constituent of ginger, the rhizome of Zingiber officinale. (S)-[10]-Gingerol is found in herbs and spices and ginger. 10-Gingerol is a major pungent constituent in the ginger oleoresin from fresh rhizome, with anti-inflammatory, antioxidant and anti-proliferative activities. 10-Gingerol inhibits the proliferation of MDA-MB-231 tumor cell line with an IC50 of 12.1 μM[1][2]. 10-Gingerol is a major pungent constituent in the ginger oleoresin from fresh rhizome, with anti-inflammatory, antioxidant and anti-proliferative activities. 10-Gingerol inhibits the proliferation of MDA-MB-231 tumor cell line with an IC50 of 12.1 μM[1][2].

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].

Astragaloside I

C45H72O16 (868.482)

Astragaloside I is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside, a member of oxolanes and a pentacyclic triterpenoid. It is functionally related to a cycloastragenol. Astrasieversianin IV is a natural product found in Astragalus hoantchy, Astragalus lehmannianus, and other organisms with data available. See also: Astragalus propinquus root (part of). A triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. Astragaloside I, one of the main active ingredients in Astragalus membranaceus, has osteogenic properties. Astragaloside I stimulates osteoblast differentiation through the Wnt/β-catenin signaling pathway[1]. Astragaloside I, one of the main active ingredients in Astragalus membranaceus, has osteogenic properties. Astragaloside I stimulates osteoblast differentiation through the Wnt/β-catenin signaling pathway[1].

Antirrhinin

C27H31ClO15 (630.1351)

Cyanidin 3-O-rutinoside chloride is a member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart. It contains a cyanidin 3-O-rutinoside. See also: Keracyanin cation (has active moiety); Asparagus (part of). C26170 - Protective Agent > C275 - Antioxidant

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).

L-Canaline

C4H10N2O3 (134.0691)

L-canaline, also known as L-2-amino-4-(aminooxy)butyric acid, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. L-canaline is soluble (in water) and a moderately acidic compound (based on its pKa). L-canaline can be found in a number of food items such as mulberry, rape, grape, and black chokeberry, which makes L-canaline a potential biomarker for the consumption of these food products. L-canaline is a substrate for ornithine aminotransferase resulting in the synthesis of L-ureidohomoserine (the corresponding analog of L-citrulline). In turn, the latter forms L-canavaninosuccinic acid in a reaction mediated by argininosuccinic acid synthetase. L-Canavaninosuccinic acid is cleaved to form L-canavanine by argininosuccinic acid synthetase. By these sequential reactions, the canaline-urea cycle (analogous to the ornithine-urea cycle) is formed. Every time a canavanine molecule runs through the canaline-urea cycle, the two terminal nitrogen atoms are released as urea. Urea is an important by-product of this reaction sequence because it makes ammonicial ammonia (urease-mediated) that is available to support intermediary nitrogen metabolism. L-canaline can by reductively cleaved to L-homoserine, a non-protein amino acid of great importance in the formation of a host of essential amino acids. In this way, the third nitrogen atom of canavanine enters into the reactions of nitrogen metabolism of the plant. As homoserine, its carbon skeleton also finds an important use . L-canaline is a non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects. It has a role as a plant metabolite, an antineoplastic agent, an antimetabolite and a phytogenic insecticide. It is functionally related to a L-homoserine. It is a tautomer of a L-canaline zwitterion. Canavanine reacts with water to produce L-canaline and urea. The reaction is catalyzed by arginase. L-canaline reacts with carbamoyl-phosphate to produce O-ureidohomoserine and phosphate. The reaction is catalyzed by ornithine carbamoyltransferase. A non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects.

Picrotoxinin

C15H16O6 (292.0947)

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

trans-Cinnamyl alcohol

C9H10O (134.0732)

Cinnamyl alcohol is a primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). It has a role as a plant metabolite. Cinnamyl alcohol is a naturally occurring compound that is found within cinnamon. Due to the low levels found in cinnamon, cinnamyl alcohol is usually supplied as [DB14184] within commercial products. Cinnamyl alcohol has been shown to be a skin sensitizer, with a NOEL (No Effect Level) of ~4\\\\%. Sensitivity to cinnamyl alcohol may be identified with a clinical patch test. Cinnamyl alcohol is a Standardized Chemical Allergen. The physiologic effect of cinnamyl alcohol is by means of Increased Histamine Release, and Cell-mediated Immunity. Cinnamyl alcohol is a natural product found in Nicotiana bonariensis, Cinnamomum burmanni, and other organisms with data available. See also: Cinnamon (part of); Chinese Cinnamon (part of); Cinnamomum cassia twig (part of). Constituent of storax and Peruvian balsam, mainly as ester of Cinnamic acid. Flavouring. Stabiliser. trans-Cinnamyl alcohol is found in many foods, some of which are chinese mustard, italian sweet red pepper, alfalfa, and canada blueberry. trans-Cinnamyl alcohol is found in bilberry. trans-Cinnamyl alcohol is a constituent of storax and Peruvian balsam, mainly as ester of Cinnamic acid. trans-Cinnamyl alcohol is a flavouring. trans-Cinnamyl alcohol is a stabiliser A primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). Cinnamyl Alcohol is an active component from chestnut flower, inhibits increased PPARγ expression, with anti-obesity activity[1]. Cinnamyl Alcohol is an active component from chestnut flower, inhibits increased PPARγ expression, with anti-obesity activity[1].

Podocaric Acid

C17H22O3 (274.1569)

Podocarpic acid is an abietane diterpenoid lacking the isopropyl substituent with an aromatic C-ring and a hydroxy group at the 12-position. It derives from a hydride of a podocarpane. Podocarpic acid is a natural product found in Podocarpus fasciculus, Nageia wallichiana, and other organisms with data available. Podocarpic acid is a natural product, which has the best all-round positive effect and acts as a novel TRPA1 activator.

Sophoramine

C15H20N2O (244.1576)

Sophoramine is a naphthyridine derivative. Sophoramine is a natural product found in Sophora viciifolia, Sophora pachycarpa, and other organisms with data available.

beta-Carotinal

C30H40O (416.3079)

8-apo-beta,psi-caroten-8-al is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8-position. It is an enal and an apo carotenoid triterpenoid. Apocarotenal is a natural product found in Dracaena draco, Palisota barteri, and other organisms with data available. Constituent of orange peel, spinach, marigolds and egg yolks. Colour additive. beta-Carotinal is found in many foods, some of which are eggs, green vegetables, sweet orange, and citrus. beta-Carotinal is found in citrus. beta-Carotinal is a constituent of orange peel, spinach, marigolds and egg yolks. Colour additive. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1]. β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1].

Retronecine

C8H13NO2 (155.0946)

Retronecine is a member of pyrrolizines. Retronecine is a natural product found in Senecio nebrodensis, Lappula spinocarpos, and other organisms with data available. Retronecine is a pyrrolizidine alkaloid found in a variety of plants in the genera Senecio and Crotalaria, and the family Boraginaceae. It is the most common central core for other pyrrolizidine alkaloids. Origin: Plant; SubCategory_DNP: Alkaloids derived from ornithine, Pyrrolizidine alkaloids

2',4',6'-Trihydroxyacetophenone

C8H8O4 (168.0423)

2,4,6-trihydroxyacetophenone is a benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. It has a role as a MALDI matrix material and a plant metabolite. It is a methyl ketone, a benzenetriol and an aromatic ketone. 2,4,6-Trihydroxyacetophenone is a natural product found in Artemisia gypsacea, Daldinia eschscholtzii, and other organisms with data available. A benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. 2,4,6-Trihydroxyacetophenone is found in fruits. 2,4,6-Trihydroxyacetophenone is isolated from bark of Prunus domestica (plum Phloracetophenone (2,4,6-trihydroxyacetophenone) is the aglycone part of acetophenone glycoside obtained from Curcuma comosa Roxb, with cholesterol-lowering activity. Phloracetophenone enhances cholesterol 7α-hydroxylase (CYP7A1) activity[1]. Phloracetophenone stimulats bile secretion mediated through Mrp2[2]. Phloracetophenone (2,4,6-trihydroxyacetophenone) is the aglycone part of acetophenone glycoside obtained from Curcuma comosa Roxb, with cholesterol-lowering activity. Phloracetophenone enhances cholesterol 7α-hydroxylase (CYP7A1) activity[1]. Phloracetophenone stimulats bile secretion mediated through Mrp2[2].

2-Hydroxycinnamic acid

C9H8O3 (164.0473)

2-coumaric acid, also known as o-coumaric acid, is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate. It is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers of coumaric acids: o-coumaric acid, m-coumaric acid, and p-coumaric acid, that differ by the position of the hydroxy substitution of the phenyl group. 2-Hydroxycinnamic acid belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. 2-Hydroxycinnamic acid exists in all living organisms, ranging from bacteria to humans. 2-Hydroxycinnamic acid has been found in a few different foods, such as corns, hard wheats, and olives and in a lower concentration in pomegranates, american cranberries, and peanuts. 2-Hydroxycinnamic acid has also been detected, but not quantified in several different foods, such as carrots, soy beans, ryes, rye bread, and turmerics. Coumaric acid is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers, o-coumaric acid, m-coumaric acid, and p-coumaric acid, that differ by the position of the hydroxy substitution of the phenyl group. p-Coumaric acid is the most abundant isomer of the three in nature. o-Coumaric acid is found in many foods, some of which are common wheat, date, bilberry, and corn. 2-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate. 2-Hydroxycinnamic acid is a natural product found in Mikania glomerata, Coffea arabica, and other organisms with data available. See also: Ipomoea aquatica leaf (part of). The trans-isomer of 2-coumaric acid. o-Coumaric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=583-17-5 (retrieved 2024-07-01) (CAS RN: 583-17-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Diethyltoluamide

C12H17NO (191.131)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010575 - Pesticides > D007302 - Insect Repellents CONFIDENCE standard compound; EAWAG_UCHEM_ID 213 CONFIDENCE standard compound; INTERNAL_ID 3353 CONFIDENCE standard compound; INTERNAL_ID 4176 CONFIDENCE standard compound; INTERNAL_ID 8223 CONFIDENCE standard compound; INTERNAL_ID 8797 D020011 - Protective Agents D016573 - Agrochemicals Same as: D02379

Linuron

C9H10Cl2N2O2 (248.0119)

CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4724; ORIGINAL_PRECURSOR_SCAN_NO 4722 CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4711; ORIGINAL_PRECURSOR_SCAN_NO 4707 CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4718; ORIGINAL_PRECURSOR_SCAN_NO 4717 CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4709; ORIGINAL_PRECURSOR_SCAN_NO 4707 CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4732; ORIGINAL_PRECURSOR_SCAN_NO 4729 CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4811; ORIGINAL_PRECURSOR_SCAN_NO 4807 CONFIDENCE standard compound; EAWAG_UCHEM_ID 160 CONFIDENCE standard compound; INTERNAL_ID 8412 CONFIDENCE standard compound; INTERNAL_ID 4031 CONFIDENCE standard compound; INTERNAL_ID 2323 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Propiconazole

C15H17Cl2N3O2 (341.0698)

CONFIDENCE standard compound; INTERNAL_ID 1346; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9740; ORIGINAL_PRECURSOR_SCAN_NO 9738 CONFIDENCE standard compound; INTERNAL_ID 1346; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9692; ORIGINAL_PRECURSOR_SCAN_NO 9687 CONFIDENCE standard compound; INTERNAL_ID 1346; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9695; ORIGINAL_PRECURSOR_SCAN_NO 9694 CONFIDENCE standard compound; INTERNAL_ID 1346; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9733; ORIGINAL_PRECURSOR_SCAN_NO 9731 CONFIDENCE standard compound; INTERNAL_ID 1346; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9714; ORIGINAL_PRECURSOR_SCAN_NO 9713 CONFIDENCE standard compound; INTERNAL_ID 1346; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9736; ORIGINAL_PRECURSOR_SCAN_NO 9735 CONFIDENCE Parent Substance (Level 1); INTERNAL_ID 2400 C254 - Anti-Infective Agent > C514 - Antifungal Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 212 CONFIDENCE standard compound; INTERNAL_ID 8415 CONFIDENCE standard compound; INTERNAL_ID 2576 CONFIDENCE standard compound; INTERNAL_ID 4035 KEIO_ID T108; [MS2] KO009255 KEIO_ID T108

Terbuthylazine

C9H16ClN5 (229.1094)

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

Trinexapac-ethyl

C13H16O5 (252.0998)

6-HYDROXYMELATONIN

C13H16N2O3 (248.1161)

A member of the class of tryptamines that is melatonin with a hydroxy group substituent at position 6. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents 6-Hydroxymelatonin is a primary metabolic of Melatonin, which is metabolized by cytochrome P450 (CYP) 1A2.

Cysteinylglycine

C5H10N2O3S (178.0412)

Cysteinylglycine is a naturally occurring dipeptide. It is derived from the breakdown of glutathione (a tripeptide). In plasma, cysteinylglycine is in a reduced, oxidized and protein-bound form (aminothiol) and interact via redox and disulphide exchange reactions, in a dynamic system referred to as redox thiol status. (PMID 8642471) Spermatozoa of sub fertile men contain significantly higher thiol concentrations as compared with those of fertile men. The detrimental effect on embryo quality of a high homocysteine (Hcy, another member of the thiol group) concentration in the ejaculate and in follicular fluid is intriguing and may suggest that Hcy is inversely associated with fertility outcome. (PMID 16556671) Rheumatoid arthritis (RA) is a chronic inflammatory disease which involves the synovial membrane of multiple diarthroidal joints causing damage to cartilage and bones. The damage process seems to be related to an overproduction of oxygen reactive species inducing an oxidative perturbation with an increase in some oxidized forms (disulfides and protein mixed disulfides) and a decrease in free thiols. (PMID 15895891) Imipenem (thienamycin formamidine), is a broad-spectrum beta-lactam antibiotic, always used in combination with cilastatin in order to avoid the premature breakdown of imipenem by renal tubular dipeptidase. As this dipeptidase also hydrolyzes the glutathione metabolite cysteinylglycine, the therapeutic association of imipenem and cilastatin causes plasma levels of cysteinylglycine to increase significantly, while cysteine levels are decreased and homocysteine levels are unaffected. Therefore, antibiotic treatment using imipenem-cilastatin induces important metabolic changes that should not remain unrecognized. (PMID 15843241) [HMDB]. Cysteinylglycine is found in many foods, some of which are chinese cabbage, wax apple, garden tomato (variety), and japanese pumpkin. Cysteinylglycine is a naturally occurring dipeptide composed of cysteine and glycine. It is derived from the breakdown of glutathione (a tripeptide). In plasma, cysteinylglycine is in a reduced, oxidized, and protein-bound form (aminothiol) and interacts via redox and disulphide exchange reactions in a dynamic system referred to as redox thiol status (PMID: 8642471). Spermatozoa of sub-fertile men contain significantly higher thiol concentrations as compared with those of fertile men. The detrimental effect on embryo quality of a high homocysteine (Hcy) concentration in the ejaculate and in the follicular fluid is intriguing and may suggest that Hcy is inversely associated with fertility outcome (PMID: 16556671). Rheumatoid arthritis (RA) is a chronic inflammatory disease which involves the synovial membrane of multiple diarthroidal joints causing damage to cartilage and bones. The damage process seems to be related to an overproduction of oxygen reactive species inducing an oxidative perturbation with an increase in some oxidized forms (disulfides and protein mixed disulfides) and a decrease in free thiols (PMID: 15895891). Imipenem (thienamycin formamidine) is a broad-spectrum beta-lactam antibiotic, always used in combination with cilastatin in order to avoid the premature breakdown of imipenem by renal tubular dipeptidase. As this dipeptidase also hydrolyzes the glutathione metabolite cysteinylglycine, the therapeutic association of imipenem and cilastatin causes plasma levels of cysteinylglycine to increase significantly, while cysteine levels are decreased and homocysteine levels are unaffected. Therefore, antibiotic treatment using imipenem-cilastatin induces important metabolic changes that should not remain unrecognized (PMID: 15843241). L-Cysteinylglycine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=19246-18-5 (retrieved 2024-07-02) (CAS RN: 19246-18-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Levorphanol

C17H23NO (257.178)

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

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].

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].

mescaline

C11H17NO3 (211.1208)

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

Methohexital

C14H18N2O3 (262.1317)

Methohexital is only found in individuals that have used or taken this drug. It is an intravenous anesthetic with a short duration of action that may be used for induction of anesthesia. [PubChem]Methohexital 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 > 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 C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate

2,6-DICHLOROBENZAMIDE

C7H5Cl2NO (188.9748)

A member of the class of benzamides that is benzamide substituted by chloro groups at positions 2 and 6. CONFIDENCE standard compound; EAWAG_UCHEM_ID 85 CONFIDENCE standard compound; INTERNAL_ID 3374 CONFIDENCE standard compound; INTERNAL_ID 4051 CONFIDENCE standard compound; INTERNAL_ID 8429

6-Methylmercaptopurine

C6H6N4S (166.0313)

6-Methylmercaptopurine is a metabolite of mercaptopurine. Mercaptopurine (also called 6-mercaptopurine, 6-MP or its brand name Purinethol) is an immunosuppressive drug. It is a thiopurine. (Wikipedia) KEIO_ID M104

Cinchonidine

C19H22N2O (294.1732)

Cinchonine is found in fruits. Cinchonine is an alkaloid from the leaves of Olea europaea Cinchonine is an alkaloidwith molecular formula C19H22N2O used in asymmetric synthesis in organic chemistry. It is a stereoisomer and pseudo-enantiomer of cinchonidine D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents [Raw Data] CB216_Cinchonine_pos_10eV_CB000075.txt [Raw Data] CB216_Cinchonine_pos_30eV_CB000075.txt [Raw Data] CB216_Cinchonine_pos_40eV_CB000075.txt [Raw Data] CB216_Cinchonine_pos_50eV_CB000075.txt [Raw Data] CB216_Cinchonine_pos_20eV_CB000075.txt Alkaloid from the leaves of Olea europaea Cinchonidine (α-Quinidine) is a cinchona alkaloid found in Cinchona officinalis and Gongronema latifolium. A building block used in asymmetric synthesis in organic chemistry. Weak inhibitor of serotonin transporter (SERT) with Kis of 330, 4.2, 36, 196, 15 μM for dSERT, hSERT, hSERT I172M, hSERT S438T, hSERT Y95F, respectively. Antimalarial activities[1]. Cinchonidine (α-Quinidine) is a cinchona alkaloid found in Cinchona officinalis and Gongronema latifolium. A building block used in asymmetric synthesis in organic chemistry. Weak inhibitor of serotonin transporter (SERT) with Kis of 330, 4.2, 36, 196, 15 μM for dSERT, hSERT, hSERT I172M, hSERT S438T, hSERT Y95F, respectively. Antimalarial activities[1]. Cinchonine is a natural compound present in Cinchona bark. Cinchonine activates endoplasmic reticulum stress-induced apoptosis in human liver cancer cells[1]. Cinchonine is a natural compound present in Cinchona bark. Cinchonine activates endoplasmic reticulum stress-induced apoptosis in human liver cancer cells[1].

dGDP

C10H15N5O10P2 (427.0294)

dGDP is a derivative of the common nucleic acid GTP, or guanosine triphosphate, in which the -OH (hydroxyl) group on the 2 carbon on the nucleotides pentose has been removed (hence the deoxy- part of the name). Additionally, the diphosphate of the name indicates that one of the phosphoryl groups of GTP has been removed, most likely by hydrolysis . [HMDB]. dGDP is found in many foods, some of which are tea, black chokeberry, european plum, and roman camomile. dGDP is a derivative of the common nucleic acid GTP, or guanosine triphosphate, in which the -OH (hydroxyl) group on the 2 carbon on the nucleotides pentose has been removed (hence the deoxy- part of the name). Additionally, the diphosphate of the name indicates that one of the phosphoryl groups of GTP has been removed, most likely by hydrolysis (Wikipedia). 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

Inosine triphosphate

C10H15N4O14P3 (507.9798)

Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPases function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837) [HMDB] Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPases function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID: 170291, 1204209, 17113761, 17924837).

2'-Deoxyadenosine 5'-phosphate

C10H14N5O6P (331.0682)

Deoxyadenosine monophosphate (dAMP), also known as deoxyadenylic acid or deoxyadenylate in its conjugate acid and conjugate base forms, respectively, is a derivative of the common nucleic acid AMP, or adenosine monophosphate, in which the -OH (hydroxyl) group on the 2 carbon on the nucleotides pentose has been reduced to just a hydrogen atom (hence the "deoxy-" part of the name). Additionally, the monophosphate of the name indicates that two of the phosphoryl groups of GTP have been removed, most likely by hydrolysis. It is a monomer used in DNA. Adenosine is a nucleoside comprised of adenine attached to a ribose (ribofuranose) moiety via a -N9-glycosidic bond. 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 2′-Deoxyadenosine 5′-monophosphate, a nucleic acid AMP derivative, is a deoxyribonucleotide found in DNA. 2′-Deoxyadenosine 5′-monophosphate can be used to study adenosine-based interactions during DNA synthesis and DNA damage[1]. 2′-Deoxyadenosine 5′-monophosphate, a nucleic acid AMP derivative, is a deoxyribonucleotide found in DNA. 2′-Deoxyadenosine 5′-monophosphate can be used to study adenosine-based interactions during DNA synthesis and DNA damage[1].

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.

M-Coumaric acid

C9H8O3 (164.0473)

m-Coumaric acid, also known as 3-coumarate, belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. m-Coumaric acid exists in all living organisms, ranging from bacteria to humans. m-Coumaric acid (CAS: 588-30-7) is a polyphenol metabolite from caffeic acid, formed by the gut microflora. Outside of the human body, m-Coumaric acid is found, on average, in the highest concentration within a few different foods, such as olives, corns, and beers. m-Coumaric acid has also been detected, but not quantified in several different foods, such as carrots, strawberries, grape wines, garden tomato, and bilberries. MCT-mediated absorption of phenolic compounds per se and their colonic metabolites would exert a significant impact on human health (PMID:16870009, 15479001, 15479001). m-Coumaric acid is transported by the monocarboxylic acid transporter (MCT). The amount of this compound in human biofluids is diet-dependant. m-Coumaric acid is detected after the consumption of whole grain. Coumaric acid is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers, o-coumaric acid, m-coumaric acid, and p-coumaric acid, that differ by the position of the hydroxy substitution of the phenyl group. p-Coumaric acid is the most abundant isomer of the three in nature. m-Coumaric acid is found in many foods, some of which are corn, garden tomato (variety), grape wine, and beer. Acquisition and generation of the data is financially supported in part by CREST/JST. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant.

Ribose 1-phosphate

C5H11O8P (230.0192)

Ribose 1-phosphate, also known as alpha-D-ribofuranose 1-phosphate or 1-O-phosphono-A-D-ribofuranose, is a member of the class of compounds known as pentoses. Pentoses are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Ribose 1-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). Ribose 1-phosphate can be found in a number of food items such as cassava, capers, pine nut, and wheat, which makes ribose 1-phosphate a potential biomarker for the consumption of these food products. Ribose 1-phosphate can be found primarily in cellular cytoplasm. Ribose 1-phosphate exists in all living species, ranging from bacteria to humans. In humans, ribose 1-phosphate is involved in several metabolic pathways, some of which include pyrimidine metabolism, nicotinate and nicotinamide metabolism, pentose phosphate pathway, and azathioprine action pathway. Ribose 1-phosphate is also involved in several metabolic disorders, some of which include beta ureidopropionase deficiency, gout or kelley-seegmiller syndrome, transaldolase deficiency, and UMP synthase deficiency (orotic aciduria). Ribose 1-phosphate is an intermediate in the metabolism of Pyrimidine and the metabolism of Nicotinate and nicotinamide. It is a substrate for Uridine phosphorylase 2, Phosphoglucomutase, Purine nucleoside phosphorylase and Uridine phosphorylase 1. Ribose 1-phosphate can be formed from guanosine through the action of purine nucleoside phosphorylase. Ribose 1-phosphate can also act as a ribose donor in the synthesis of xanthosine as catalyzed by the same enzyme (purine nucleoside phosphorylase). The presence of guanase, which irreversibly converts guanine to xanthine, affects the overall process of guanosine transformation. As a result of this purine pathway, guanosine is converted into xanthosine, thus overcoming the lack of guanosine deaminase in mammals. The activated ribose moiety in Ribose 1-phosphate which stems from the catabolism of purine nucleosides can be transferred to uracil and, in the presence of ATP, used for the synthesis of pyrimidine nucleotides; therefore, purine nucleosides can act as ribose donors for the salvage of pyrimidine bases. (PMID: 9133638). COVID info from COVID-19 Disease Map Corona-virus KEIO_ID R017 Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

DINOTERB

C10H12N2O5 (240.0746)

D010575 - Pesticides > D005659 - Fungicides, Industrial > D004140 - Dinitrophenols CONFIDENCE standard compound; EAWAG_UCHEM_ID 3109 CONFIDENCE standard compound; INTERNAL_ID 915; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5259; ORIGINAL_PRECURSOR_SCAN_NO 5256 CONFIDENCE standard compound; INTERNAL_ID 915; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5260; ORIGINAL_PRECURSOR_SCAN_NO 5259 CONFIDENCE standard compound; INTERNAL_ID 915; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4808; ORIGINAL_PRECURSOR_SCAN_NO 4806 CONFIDENCE standard compound; INTERNAL_ID 915; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5303; ORIGINAL_PRECURSOR_SCAN_NO 5302 CONFIDENCE standard compound; INTERNAL_ID 915; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5235; ORIGINAL_PRECURSOR_SCAN_NO 5234 CONFIDENCE standard compound; INTERNAL_ID 915; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5273; ORIGINAL_PRECURSOR_SCAN_NO 5272

Chloramben

C7H5Cl2NO2 (204.9697)

CONFIDENCE standard compound; INTERNAL_ID 246; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3455; ORIGINAL_PRECURSOR_SCAN_NO 3453 CONFIDENCE standard compound; INTERNAL_ID 246; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3520; ORIGINAL_PRECURSOR_SCAN_NO 3516

Iprobenfos

C13H21O3PS (288.0949)

Systemic rice fungicid

mecoprop-p

C10H11ClO3 (214.0397)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 308

Sparfloxacin

C19H22F2N4O3 (392.166)

Sparfloxacin is a fluoroquinolone antibiotic used in the treatment of bacterial infections. Sparfloxacin exerts its antibacterial activity by inhibiting DNA gyrase, a bacterial topoisomerase. DNA gyrase is an essential enzyme which controls DNA topology and assists in DNA replication, repair, deactivation, and transcription. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors

Thiodiacetic acid

C4H6O4S (149.9987)

Thiodiacetic acid belongs to the family of Thiodiacetic Acid Derivatives. These are compounds containing a thiodiacetic acid group (or esters/salts thereof) which is made up of two 2-sulfanylacetic (OC(=O)CS) acid moieties sharing their sulfur atom.

BENSULIDE

C14H24NO4PS3 (397.0605)

CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4596; ORIGINAL_PRECURSOR_SCAN_NO 4592 CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9469; ORIGINAL_PRECURSOR_SCAN_NO 9465 CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9501; ORIGINAL_PRECURSOR_SCAN_NO 9497 CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9475; ORIGINAL_PRECURSOR_SCAN_NO 9473 CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4616; ORIGINAL_PRECURSOR_SCAN_NO 4612 CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9463; ORIGINAL_PRECURSOR_SCAN_NO 9460 CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4614; ORIGINAL_PRECURSOR_SCAN_NO 4610 CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9468; ORIGINAL_PRECURSOR_SCAN_NO 9465 CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9473; ORIGINAL_PRECURSOR_SCAN_NO 9472 CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4602; ORIGINAL_PRECURSOR_SCAN_NO 4600 CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4602; ORIGINAL_PRECURSOR_SCAN_NO 4597 CONFIDENCE standard compound; INTERNAL_ID 1379; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4592; ORIGINAL_PRECURSOR_SCAN_NO 4587

Carbinoxamine

C16H19ClN2O (290.1186)

Carbinoxamine, also known as carbinoxamine maleate or clistin, is a member of the class of compounds known as benzylethers. Benzylethers are aromatic ethers with the general formula ROCR (R = alkyl, aryl; R=benzene). Carbinoxamine is practically insoluble (in water) and a very strong basic compound (based on its pKa). Carbinoxamine can be found in barley and garden onion, which makes carbinoxamine a potential biomarker for the consumption of these food products. Carbinoxamine can be found primarily in blood and urine. In humans, carbinoxamine is involved in the carbinoxamine h1-antihistamine action. Carbinoxamine is a non-carcinogenic (not listed by IARC) potentially toxic compound. Carbinoxamine is a drug which is used for symptomatic relief of seasonal and perennial allergic rhinitis and vasomotor rhinitis, as well as allergic conjunctivitis caused by foods and inhaled allergens. also for the relief of allergic reactions to blood or plasma, and the symptomatic management of mild, uncomplicated allergic skin manifestations of urticaria and angioedema. Carbinoxamine (Clistin, Palgic, Rondec, Rhinopront) is a antihistamine and anticholinergic agent. It was first launched in the United States by the McNeil Corporation under the brand name Clistin. It is now available under the brand name Palgic as 4 mg tablets or 4 mg/5 mL liquid. It is approved by the U.S. Food and Drug Administration (FDA) (specifically at the 4 mg dose/strength) for hay fever (a.k.a. allergic rhinitis, SAR and PAR); vasomotor rhinitis; mild urticaria; angioedema, dermatographism and allergic conjunctivitis. Carbinoxamine is a histamine antagonist, specifically an H1-antagonist. The maleic acid salt of the levorotatory isomer is sold as the prescription drug rotoxamine . Carbinoxamine competes with free histamine for binding at HA-receptor sites. This antagonizes the effects of histamine on HA-receptors, leading to a reduction of the negative symptoms brought on by histamine HA-receptor binding. Carbinoxamines anticholinergic action appears to be due to a central antimuscarinic effect, which also may be responsible for its antiemetic effects, although the exact mechanism is unknown (DrugBank). Carbinoxamine competes with free histamine for binding at HA-receptor sites. This antagonizes the effects of histamine on HA-receptors, leading to a reduction of the negative symptoms brought on by histamine HA-receptor binding. Carbinoxamines anticholinergic action appears to be due to a central antimuscarinic effect, which also may be responsible for its antiemetic effects, although the exact mechanism is unknown (T3DB). Carbinoxamine is a first generation antihistamine that competes with free histamine for binding at HA-receptor sites. This antagonizes the effects of histamine on HA-receptors, leading to a reduction of the negative symptoms brought on by histamine HA-receptor binding. The product label for carbinoxamine as an over the counter cough and cold medicine is being modified to state do not use in children under 4 years of age in order to prevent and reduce misuse, as many unapproved carbinoxamine-containing preparations contained inappropriate labeling, which promoted unapproved uses (including management of congestion, cough, the common cold, and the use in children under 2 years of age), which can potentially cause serious health risks. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AA - Aminoalkyl ethers D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist

typhon

C14H16ClN3O2 (293.0931)

CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9257; ORIGINAL_PRECURSOR_SCAN_NO 9255 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9197; ORIGINAL_PRECURSOR_SCAN_NO 9195 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9205; ORIGINAL_PRECURSOR_SCAN_NO 9203 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9250; ORIGINAL_PRECURSOR_SCAN_NO 9246 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4784; ORIGINAL_PRECURSOR_SCAN_NO 4780 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4767; ORIGINAL_PRECURSOR_SCAN_NO 4764 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4773; ORIGINAL_PRECURSOR_SCAN_NO 4771 ORIGINAL_ACQUISITION_NO 4761; CONFIDENCE standard compound; INTERNAL_ID 553; 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 4756 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9251; ORIGINAL_PRECURSOR_SCAN_NO 9247 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9148; ORIGINAL_PRECURSOR_SCAN_NO 9147 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4768; ORIGINAL_PRECURSOR_SCAN_NO 4764 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4761; ORIGINAL_PRECURSOR_SCAN_NO 4756 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4740; ORIGINAL_PRECURSOR_SCAN_NO 4739 KEIO_ID T112; [MS2] KO009258 KEIO_ID T112; [MS3] KO009259 KEIO_ID T112; [MS3] KO009260 D016573 - Agrochemicals D010575 - Pesticides KEIO_ID T112

Trazodone

C19H22ClN5O (371.1513)

A serotonin uptake inhibitor that is used as an antidepressive agent. It has been shown to be effective in patients with major depressive disorders and other subsets of depressive disorders. It is generally more useful in depressive disorders associated with insomnia and anxiety. This drug does not aggravate psychotic symptoms in patients with schizophrenia or schizoaffective disorders. (From AMA Drug Evaluations Annual, 1994, p309) CONFIDENCE standard compound; INTERNAL_ID 712; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7040; ORIGINAL_PRECURSOR_SCAN_NO 7038 CONFIDENCE standard compound; INTERNAL_ID 712; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6960; ORIGINAL_PRECURSOR_SCAN_NO 6956 CONFIDENCE standard compound; INTERNAL_ID 712; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7037; ORIGINAL_PRECURSOR_SCAN_NO 7034 CONFIDENCE standard compound; INTERNAL_ID 712; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6996; ORIGINAL_PRECURSOR_SCAN_NO 6993 D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors 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 D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants CONFIDENCE standard compound; INTERNAL_ID 2271 D049990 - Membrane Transport Modulators Trazodone (AF-1161 free base) is a serotonin receptor antagonist and reuptake inhibitor. Trazodone can be used for the research of major depressive disorder. Trazodone also has potential for sleep disorder research[1].

L-Hypoglycin A

C7H11NO2 (141.079)

Isolated from the unripe fruit of akee apple (Blighia sapida). L-Hypoglycin A is found in many foods, some of which are fox grape, biscuit, mamey sapote, and chinese chives. L-Hypoglycin A is found in fruits. L-Hypoglycin A is isolated from the unripe fruit of akee apple (Blighia sapida D009676 - Noxae > D011042 - Poisons > D007005 - Hypoglycins

Loxapine

C18H18ClN3O (327.1138)

Loxapine is only found in individuals that have used or taken this drug. It is an antipsychotic agent used in schizophrenia. [PubChem]Loxapine is a dopamine antagonist, and also a serotonin 5-HT2 blocker. The exact mode of action of Loxapine has not been established, however changes in the level of excitability of subcortical inhibitory areas have been observed in several animal species in association with such manifestations of tranquilization as calming effects and suppression of aggressive behavior. N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AH - Diazepines, oxazepines, thiazepines and oxepines D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Loxapine is an orally active dopamine inhibitor, 5-HT receptor antagonist and also a dibenzoxazepine anti-psychotic agent[1][4].

Prilocaine

C13H20N2O (220.1576)

Prilocaine is only found in individuals that have used or taken this drug. It is a local anesthetic that is similar pharmacologically to lidocaine. Currently, it is used most often for infiltration anesthesia in dentistry. (From AMA Drug Evaluations Annual, 1992, p165)Prilocaine acts on sodium channels on the neuronal cell membrane, limiting the spread of seizure activity and reducing seizure propagation. The antiarrhythmic actions are mediated through effects on sodium channels in Purkinje fibers. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BB - Amides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3141

phosphamidon

C10H19ClNO5P (299.0689)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Phenthoate

C12H17O4PS2 (320.0306)

C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

trifluralin

C13H16F3N3O4 (335.1093)

D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 123 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Fipronil

C12H4Cl2F6N4OS (435.9387)

CONFIDENCE standard compound; INTERNAL_ID 591; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5015; ORIGINAL_PRECURSOR_SCAN_NO 5012 CONFIDENCE standard compound; INTERNAL_ID 591; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5011; ORIGINAL_PRECURSOR_SCAN_NO 5006 CONFIDENCE standard compound; INTERNAL_ID 591; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4981; ORIGINAL_PRECURSOR_SCAN_NO 4979 CONFIDENCE standard compound; INTERNAL_ID 591; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5023; ORIGINAL_PRECURSOR_SCAN_NO 5019 CONFIDENCE standard compound; INTERNAL_ID 591; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5006; ORIGINAL_PRECURSOR_SCAN_NO 5004 D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1041 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8783 CONFIDENCE standard compound; INTERNAL_ID 3464 CONFIDENCE standard compound; INTERNAL_ID 2413 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals Fipronil is a broad-spectrum insecticide effective against Lepidoptera species as well as thrips, locusts, ants, cockroaches, fleas and ticks. Fipronil selectively inhibits GABA receptor with IC50s of 30 nM and 1600 nM for cockroach and rat GABA receptors, respectively. Glutamate-gated chloride channels (GluCls), which are present in cockroaches but not in mammals, are sensitive to the blocking effect of Fipronil. Fipronil also induces apoptosis in HepG2 cells and promotes the expression of CYP1A1 and CYP3A4 mRNA in human hepatocytes[1][2].

Nornicotine

C9H12N2 (148.1)

Nornicotine is an alkaloid extracted from tobacco and related to nicotine but having a lower toxicity: used as an agricultural and horticultural insecticide. An alkaloid extracted from tobacco and related to nicotine but having a lower toxicity: used as an agricultural and horticultural insecticide. [HMDB] CONFIDENCE standard compound; EAWAG_UCHEM_ID 3280 CONFIDENCE standard compound; INTERNAL_ID 2228 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

Mepanipyrim

C14H13N3 (223.1109)

CONFIDENCE standard compound; INTERNAL_ID 1114; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9352; ORIGINAL_PRECURSOR_SCAN_NO 9351 CONFIDENCE standard compound; INTERNAL_ID 1114; DATASET 20200303_ENTACT_RP_MIX499; 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 1114; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9334; ORIGINAL_PRECURSOR_SCAN_NO 9332 CONFIDENCE standard compound; INTERNAL_ID 1114; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9294; ORIGINAL_PRECURSOR_SCAN_NO 9293 CONFIDENCE standard compound; INTERNAL_ID 1114; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9316; ORIGINAL_PRECURSOR_SCAN_NO 9313 CONFIDENCE standard compound; INTERNAL_ID 1114; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9337; ORIGINAL_PRECURSOR_SCAN_NO 9336 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3062

Trichlorfon

C4H8Cl3O4P (255.9226)

P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BB - Organophosphorous compounds D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Methyl 2-aminobenzoate

C8H9NO2 (151.0633)

Methyl 2-aminobenzoate is found in alcoholic beverages. Methyl 2-aminobenzoate is found in essential oils, including bergamot, orange peel, lemon peel, jasmine, ylang-ylang and neroli. Also present in concord grape, strawberry, star fruit, wines, cocoa, black tea and rice bran. Methyl 2-aminobenzoate is a flavouring agent Found in essential oils, including bergamot, orange peel, lemon peel, jasmine, ylang-ylang and neroliand is also present in concord grape, strawberry, star fruit, wines, cocoa, black tea and rice bran. Flavouring agent.

Dithiopyr

C15H16F5NO2S2 (401.0543)

Trihexyphenidyl

C20H31NO (301.2406)

Trihexyphenidyl is only found in individuals that have used or taken this drug. It is one of the centrally acting muscarinic antagonists used for treatment of parkinsonian disorders and drug-induced extrapyramidal movement disorders and as an antispasmodic. [PubChem]Trihexyphenidyl is a selective M1 muscarinic acetylcholine receptor antagonist. It is able to discriminate between the M1 (cortical or neuronal) and the peripheral muscarinic subtypes (cardiac and glandular). Trihexyphenidyl partially blocks cholinergic activity in the CNS, which is responsible for the symptoms of Parkinsons disease. It is also thought to increase the availability of dopamine, a brain chemical that is critical in the initiation and smooth control of voluntary muscle movement. D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AA - Tertiary amines C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent

Thiophanate-methyl

C12H14N4O4S2 (342.0456)

CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7987; ORIGINAL_PRECURSOR_SCAN_NO 7982 CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7998; ORIGINAL_PRECURSOR_SCAN_NO 7997 CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3833; ORIGINAL_PRECURSOR_SCAN_NO 3831 CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3865; ORIGINAL_PRECURSOR_SCAN_NO 3862 CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3858; ORIGINAL_PRECURSOR_SCAN_NO 3857 CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7945; ORIGINAL_PRECURSOR_SCAN_NO 7943 CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3838; ORIGINAL_PRECURSOR_SCAN_NO 3835 CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3837; ORIGINAL_PRECURSOR_SCAN_NO 3832 CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3853; ORIGINAL_PRECURSOR_SCAN_NO 3849 CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8013; ORIGINAL_PRECURSOR_SCAN_NO 8011 CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7980; ORIGINAL_PRECURSOR_SCAN_NO 7977 CONFIDENCE standard compound; INTERNAL_ID 805; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7934; ORIGINAL_PRECURSOR_SCAN_NO 7932 D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics CONFIDENCE standard compound; INTERNAL_ID 2620 D016573 - Agrochemicals D010575 - Pesticides

Fenitrothion

C9H12NO5PS (277.0174)

Fenitrothion (IUPAC name: O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate) is a phosphorothioate (organophosphate) insecticide; cheap and widely used worldwide. D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors C471 - Enzyme Inhibitor D016573 - Agrochemicals

Fenthion

C10H15O3PS2 (278.02)

Fenthion is an insecticide with low mammalian toxicity. Fenthion is used in agriculture and against mosquito larvae in tropical fresh waters.Fenthion is an organothiophosphate insecticide, avicide, and acaricide. Like most other organophosphates, its mode of action is via cholinesterase inhibition. Due to its relatively low toxicity towards humans and mammals, fenthion is listed as moderately toxic compound in U.S. Environmental Protection Agency and World Health Organization toxicity class. (Wikipedia). Insecticide with low mammalian toxicity. It is used in agriculture and against mosquito larvae in tropical fresh waters D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

L-Prolinamide

C5H10N2O (114.0793)

Robinetin

C15H10O7 (302.0427)

Robinetin is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3, 4 and 5. It has a role as a plant metabolite. It is a pentahydroxyflavone and a 7-hydroxyflavonol. Robinetin is a natural product found in Acacia mearnsii, Intsia bijuga, and other organisms with data available. A pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3, 4 and 5. Robinetin (3,3',4',5',7-Pentahydroxyflavone), a naturally occurring flavonoid with remarkable ‘two color’ intrinsic fluorescence properties, has antifungal, antiviral, antibacterial, antimutagenesis, and antioxidant activity. Robinetin also can inhibit lipid peroxidation and protein glycosylation[1][2][3][4][5]. Robinetin (3,3',4',5',7-Pentahydroxyflavone), a naturally occurring flavonoid with remarkable ‘two color’ intrinsic fluorescence properties, has antifungal, antiviral, antibacterial, antimutagenesis, and antioxidant activity. Robinetin also can inhibit lipid peroxidation and protein glycosylation[1][2][3][4][5].

Zidovudine

C10H13N5O4 (267.0967)

A dideoxynucleoside compound in which the 3-hydroxy group on the sugar moiety has been replaced by an azido group. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. The compound is a potent inhibitor of HIV replication, acting as a chain-terminator of viral DNA during reverse transcription. It improves immunologic function, partially reverses the HIV-induced neurological dysfunction, and improves certain other clinical abnormalities associated with AIDS. Its principal toxic effect is dose-dependent suppression of bone marrow, resulting in anemia and leukopenia. [PubChem] J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AF - Nucleoside and nucleotide reverse transcriptase inhibitors C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97452 - Nucleoside Reverse Transcriptase Inhibitor D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D009676 - Noxae > D000963 - Antimetabolites > D015224 - Dideoxynucleosides D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Zidovudine is a nucleoside reverse transcriptase inhibitor (NRTI), widely used to treat HIV infection. Zidovudine increases CRISPR/Cas9-mediated editing frequency.

Hydromorphone

C17H19NO3 (285.1365)

Hydromorphone is only found in individuals that have used or taken this drug. It is an opioid analgesic derived from morphine and used mainly as an analgesic. It has a shorter duration of action and is more potent than morphine. [PubChem]Hydromorphone is a narcotic analgesic; its principal therapeutic effect is relief of pain. Hydromorphone interacts predominantly with the opioid mu-receptors. These mu-binding sites are discretely distributed in the human brain, with high densities in the posterior amygdala, hypothalamus, thalamus, nucleus caudatus, putamen, and certain cortical areas. They are also found on the terminal axons of primary afferents within laminae I and II (substantia gelatinosa) of the spinal cord and in the spinal nucleus of the trigeminal nerve. In clinical settings, Hydromorphone exerts its principal pharmacological effect on the central nervous system and gastrointestinal tract. Hydromorphone also binds with kappa-receptors which are thought to mediate spinal analgesia, miosis and sedation. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AA - Natural opium alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

Tulathromycin

C41H79N3O12 (805.5663)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic

Normorphine

C16H17NO3 (271.1208)

Normorphine, also known as desmethylmorphine, belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. The compound has relatively little opioid activity in its own right, but is a useful intermediate which can be used to produce both opioid antagonists such as nalorphine, and also potent opioid agonists such as N-phenethylnormorphine. Normorphine is a very strong basic compound (based on its pKa). Its formation from morphine is catalyzed by the liver enzymes CYP3A4 and CYP2C8. Normorphine is a controlled substance listed under the Single Convention On Narcotic Drugs 1961 and the laws in various states implementing it; for example, in the United States, it is a Schedule I Narcotic controlled substance, with an ACSCN of 9313 and an annual aggregate manufacturing quota of 18 grams in 2014, unchanged from the prior year. Normorphine is an opiate analogue, the N-demethylated derivative of morphine, that was first described in the 1950s when a large group of N-substituted morphine analogues were characterized for activity. D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist

Difenoxin

C28H28N2O2 (424.2151)

A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07D - Antipropulsives > A07DA - Antipropulsives C78276 - Agent Affecting Digestive System or Metabolism > C266 - Antidiarrheal Agent

Debromohymenialdisine

C11H11N5O2 (245.0913)

Zaleplon

C17H15N5O (305.1277)

Zaleplon is a sedative/hypnotic, mainly used for insomnia. It is known as a nonbenzodiazepine hypnotic. Zaleplon interacts with the GABA receptor complex and shares some of the pharmacological properties of the benzodiazepines. Zaleplon is a schedule IV drug in the United States. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CF - Benzodiazepine related drugs D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic D002491 - Central Nervous System Agents > D000927 - Anticonvulsants

Flunisolide

C24H31FO6 (434.2105)

Flunisolide is only found in individuals that have used or taken this drug. It is a corticosteroid often prescribed as treatment for allergic rhinitis.Flunisolide is a glucocorticoid receptor agonist. The antiinflammatory actions of corticosteroids are thought to involve lipocortins, phospholipase A2 inhibitory proteins which, through inhibition arachidonic acid, control the biosynthesis of prostaglandins and leukotrienes. The immune system is suppressed by corticosteroids due to a decrease in the function of the lymphatic system, a reduction in immunoglobulin and complement concentrations, the precipitation of lymphocytopenia, and interference with antigen-antibody binding. Flunisolide binds to plasma transcortin, and it becomes active when it is not bound to transcortin. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents CONFIDENCE standard compound; INTERNAL_ID 2812 D000893 - Anti-Inflammatory Agents

Levallorphan

C19H25NO (283.1936)

An opioid antagonist with properties similar to those of naloxone; in addition it also possesses some agonist properties. It should be used cautiously; levallorphan reverses severe opioid-induced respiratory depression but may exacerbate respiratory depression such as that induced by alcohol or other non-opioid central depressants. (From Martindale, The Extra Pharmacopoeia, 30th ed, p683) 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

2,6-Dimethylaniline

C8H11N (121.0891)

2,6-Dimethylaniline is a metabolite of lidocaine. Lidocaine, Xylocaine, or lignocaine is a common local anesthetic and antiarrhythmic drug. Lidocaine is used topically to relieve itching, burning and pain from skin inflammations, injected as a dental anesthetic or as a local anesthetic for minor surgery. (Wikipedia) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 73 CONFIDENCE standard compound; INTERNAL_ID 4146 CONFIDENCE standard compound; INTERNAL_ID 8824 CONFIDENCE standard compound; INTERNAL_ID 8098 KEIO_ID D178

Norlichexanthone

C14H10O5 (258.0528)

3-O-Methylkaempferol

C16H12O6 (300.0634)

3-o-methylkaempferol, also known as 5,7,4-trihydroxy-3-methoxyflavone or isokaempferide, is a member of the class of compounds known as 3-o-methylated flavonoids. 3-o-methylated flavonoids are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Thus, 3-o-methylkaempferol is considered to be a flavonoid lipid molecule. 3-o-methylkaempferol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-o-methylkaempferol can be found in common bean and coriander, which makes 3-o-methylkaempferol a potential biomarker for the consumption of these food products.

D-Chicoric acid

C22H18O12 (474.0798)

D-Chicoric acid is found in green vegetables. D-Chicoric acid is isolated from chicory (Cichorium intybus) and Cichorium endivia (endive). Isolated from chicory (Cichorium intybus) and Cichorium endivia (endive). D-Chicoric acid is found in green vegetables. Chicoric acid (Cichoric acid), an orally active dicaffeyltartaric acid, induces reactive oxygen species (ROS) generation. Chicoric acid inhibits cell viability and induces mitochondria-dependent apoptosis in 3T3-L1 preadipocytes through ROS-mediated PI3K/Akt and MAPK signaling pathways. Chicoric acid increases glucose uptake, improves insulin resistance, and attenuates glucosamine-induced inflammation. Chicoric acid has antidiabetic properties and antioxidant, anti-inflammatory effects[1][2][3]. Chicoric acid (Cichoric acid), an orally active dicaffeyltartaric acid, induces reactive oxygen species (ROS) generation. Chicoric acid inhibits cell viability and induces mitochondria-dependent apoptosis in 3T3-L1 preadipocytes through ROS-mediated PI3K/Akt and MAPK signaling pathways. Chicoric acid increases glucose uptake, improves insulin resistance, and attenuates glucosamine-induced inflammation. Chicoric acid has antidiabetic properties and antioxidant, anti-inflammatory effects[1][2][3]. L-Chicoric Acid ((-)-Chicoric acid) is a dicaffeoyltartaric acid and a potent, selective and reversible HIV-1 integrase inhibitor with an IC50 of ~100 nM. L-Chicoric Acid inhibits HIV-1 replication in tissue culture[1][2][3]. L-Chicoric Acid ((-)-Chicoric acid) is a dicaffeoyltartaric acid and a potent, selective and reversible HIV-1 integrase inhibitor with an IC50 of ~100 nM. L-Chicoric Acid inhibits HIV-1 replication in tissue culture[1][2][3].

Dihomo-alpha-linolenic acid

C20H34O2 (306.2559)

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

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

5a-Pregnane-3,20-dione

C21H32O2 (316.2402)

5a-Pregnane-3,20-dione is a biologically active 5-alpha-reduced metabolite of plasma progesterone. It is the immediate precursor of 5-alpha-pregnan-3-alpha-ol-20-one (allopregnanolone), a neuroactive steroid that binds with GABA(A) receptor. A biologically active 5-alpha-reduced metabolite of plasma progesterone. It is the immediate precursor of 5-alpha-pregnan-3-alpha-ol-20-one (allopregnanolone), a neuroactive steroid that binds with GABA(A) receptor. [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones 5a-Pregnane-3,20-dione is the endogenous progesterone metabolite.

Ethylene thiourea

C3H6N2S (102.0252)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 271 CONFIDENCE standard compound; INTERNAL_ID 8704

4-Chloro-3-methylphenol

C7H7ClO (142.0185)

C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D016573 - Agrochemicals D010575 - Pesticides Same as: D03468

Phenylacetaldehyde

C8H8O (120.0575)

Phenylacetaldehyde is one important oxidation-related aldehyde. Exposure to styrene gives phenylacetaldehyde as a secondary metabolite. Styrene has been implicated as reproductive toxicant, neurotoxicant, or carcinogen in vivo or in vitro. Phenylacetaldehyde could be formed by diverse thermal reactions during the cooking process together with C8 compounds is identified as a major aroma- active compound in cooked pine mushroom. Phenylacetaldehyde is readily oxidized to phenylacetic acid. Therefore will eventually be hydrolyzed and oxidized to yield phenylacetic acid that will be excreted primarily in the urine in conjugated form. (PMID: 16910727, 7818768, 15606130). Found in some essential oils, e.g. Citrus subspecies, Tagetes minuta (Mexican marigold) and in the mushroom Phallus impudicus (common stinkhorn). Flavouring ingredient COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

4-Methoxybenzaldehyde

C8H8O2 (136.0524)

4-Methoxybenzaldehyde, also known as 4-anisaldehyde or p-formylanisole, belongs to the class of organic compounds known as benzoyl derivatives, with the chemical formula CH3OC6H4CHO. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Anisaldehyde is prepared commercially by oxidation of 4-methoxytoluene (p-cresyl methyl ether) using manganese dioxide to convert a methyl group to the aldehyde group. 4-Methoxybenzaldehyde is a sweet, almond, and anise tasting compound. 4-Methoxybenzaldehyde can be found, on average, in the highest concentration within a few different foods, such as cumins, star anises, and fennels. 4-Methoxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cornmints, anises, herbs and spices, tarragons, and tea. The related ortho isomer has a scent of licorice. It is a colorless liquid with a strong aroma. A solution of para-anisaldehyde in acid and ethanol is a useful stain in thin layer chromatography. Different chemical compounds on the plate can give different colors, allowing easy distinction. It is used as an intermediate in the synthesis of other compounds important in pharmaceuticals and perfumery. Found in anise oil, fennel and vanilla. Flavouring ingredient 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1]. 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1].

Propionylcarnitine

C10H19NO4 (217.1314)

D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents An O-acylcarnitine compound having propanoyl as the acyl substituent. D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D002316 - Cardiotonic Agents D000893 - Anti-Inflammatory Agents D002317 - Cardiovascular Agents D018501 - Antirheumatic Agents

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].

2-Methylimidazole

C4H6N2 (82.0531)

CONFIDENCE standard compound; INTERNAL_ID 8017

Clopyralid

C6H3Cl2NO2 (190.9541)

CONFIDENCE standard compound; INTERNAL_ID 167; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2378; ORIGINAL_PRECURSOR_SCAN_NO 2375 CONFIDENCE standard compound; INTERNAL_ID 167; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2383; ORIGINAL_PRECURSOR_SCAN_NO 2379 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8451 INTERNAL_ID 8451; CONFIDENCE Reference Standard (Level 1)

1,2-Cyclohexanedione

C6H8O2 (112.0524)

1,2-Cyclohexanedione is a flavour material for foo 1,2-Cyclohexanedione is an endogenous metabolite.

Clobenpropit

C14H17ClN4S (308.0862)

D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists

Diphenoxylate

C30H32N2O2 (452.2464)

A meperidine congener used as an antidiarrheal, usually in combination with atropine. At high doses, it acts like morphine. Its unesterified metabolite difenoxin has similar properties and is used similarly. It has little or no analgesic activity. This medication is classified as a Schedule V under the Controlled Substances Act by the Food and Drug Administration (FDA) and the DEA in the United States when used in preparations. When diphenoxylate is used alone, it is classified as a Schedule II. A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07D - Antipropulsives > A07DA - Antipropulsives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics C78276 - Agent Affecting Digestive System or Metabolism > C266 - Antidiarrheal Agent D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D005765 - Gastrointestinal Agents > D000930 - Antidiarrheals

N-Methylalanine

C4H9NO2 (103.0633)

N-Methylalanine, also known as (S)-2-methylaminopropanoate or N-methyl-L-alanine, is classified as an alanine or an alanine derivative. Alanines are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Methylalanine is considered to be soluble (in water) and acidic. (ChemoSummarizer) Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID M028

3-Hydroxyaspartic acid

C4H7NO5 (149.0324)

A hydroxy-amino acid that is aspartic acid in which one of the methylene hydrogens has been replaced by a hydroxy group. D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids KEIO_ID H086

p-Toluenesulfonic acid

C7H8O3S (172.0194)

p-Toluenesulfonic acid, also known as tosylate or para-toluene sulfonate, is a member of the class of compounds known as p-methylbenzenesulfonates. p-Methylbenzenesulfonates are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position. p-Toluenesulfonic acid is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). p-Toluenesulfonic acid (PTSA or pTsOH) or tosylic acid (TsOH) is an organic compound with the formula CH3C6H4SO3H. It is a white solid that is soluble in water, alcohols, and other polar organic solvents. The CH3C6H4SO2– group is known as the tosyl group and is often abbreviated as Ts or Tos. Most often, TsOH refers to the monohydrate, TsOH•H2O. It is a white solid that is soluble in water, alcohols, and other polar organic solvents (Wikipedia). CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2502; ORIGINAL_PRECURSOR_SCAN_NO 2501 CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2509; ORIGINAL_PRECURSOR_SCAN_NO 2508 CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2534; ORIGINAL_PRECURSOR_SCAN_NO 2533 CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2493; ORIGINAL_PRECURSOR_SCAN_NO 2492 CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2571; ORIGINAL_PRECURSOR_SCAN_NO 2570 CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2508; ORIGINAL_PRECURSOR_SCAN_NO 2507

5-KETE

C20H30O3 (318.2195)

5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid (5-oxo-ETE), 5-lipoxygenase product is a potent chemoattractant for neutrophils and eosinophils. Its actions are mediated by the oxoeicosanoid (OXE) receptor, a member of the G protein-coupled receptor family.(PMID:18292294) [HMDB] 5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid (5-oxo-ETE), 5-lipoxygenase product is a potent chemoattractant for neutrophils and eosinophils. Its actions are mediated by the oxoeicosanoid (OXE) receptor, a member of the G protein-coupled receptor family.(PMID:18292294).

20-hydroxy LTB4

C20H32O5 (352.225)

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

Chlorthal-dimethyl

C10H6Cl4O4 (329.902)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3701

6-Thioinosine-5'-monophosphate

C10H13N4O7PS (364.0243)

6-Thioinosine-5-monophosphate is a metabolite of mercaptopurine. Mercaptopurine (also called 6-mercaptopurine, 6-MP or its brand name Purinethol) is an immunosuppressive drug. It is a thiopurine. (Wikipedia)

Bis(4-nitrophenyl) hydrogen phosphate

C12H9N2O8P (340.0097)

D004791 - Enzyme Inhibitors KEIO_ID B069

Proteinase inhibitor E 64

C15H27N5O5 (357.2012)

D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015853 - Cysteine Proteinase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents KEIO_ID E015; [MS2] KO008950 KEIO_ID E015

Glutamylglutamic acid

C10H16N2O7 (276.0957)

Glutamylglutamic acid is a dipeptide composed of two glutamic acid residues, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Glutamylglutamic acid is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. KEIO_ID G043; [MS2] KO008970 KEIO_ID G043

Glycyrrhizin

C42H62O16 (822.4038)

Licoricesaponin H2 is found in herbs and spices. Licoricesaponin H2 is a constituent of Glycyrrhiza uralensis (Chinese licorice). A - Alimentary tract and metabolism > A05 - Bile and liver therapy > A05B - Liver therapy, lipotropics > A05BA - Liver therapy C1907 - Drug, Natural Product > C28269 - Phytochemical > C1905 - Triterpenoid Compound Acquisition and generation of the data is financially supported in part by CREST/JST. Isolated from Glycyrrhiza glabra (liquorice). Nutriceutical with anticancer props. C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product D000893 - Anti-Inflammatory Agents KEIO_ID G057 Glycyrrhizic acid is a triterpenoid saponinl, acting as a direct HMGB1 antagonist, with anti-tumor, anti-diabetic activities. Glycyrrhizic acid is a triterpenoid saponinl, acting as a direct HMGB1 antagonist, with anti-tumor, anti-diabetic activities.

2-Deoxystreptamine

C6H14N2O3 (162.1004)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents KEIO_ID D061

Lysinamide

C6H15N3O (145.1215)

KEIO_ID L027

Octylamine

C8H19N (129.1517)

KEIO_ID O007

L-Phosphoarginine

C6H15N4O5P (254.078)

L-Phosphoarginine is found in crustaceans. L-Phosphoarginine is a constituent of crayfish muscle KEIO_ID P105

Gibberellin A53

C20H28O5 (348.1937)

Gibberellin A53 (GA53) belongs to the class of organic compounds known as C20-gibberellin 6-carboxylic acids. These are C20-gibberellins with a carboxyl group at the 6-position. Thus, gibberellin A53 is considered to be an isoprenoid lipid molecule. Gibberellin A53 is found in apple. Gibberellin A53 is isolated from Vicia faba and spinach (Spinacia oleracea). Isolated from Vicia faba and spinach (Spinacia oleracea). Gibberellin A53 is found in many foods, some of which are sapodilla, cowpea, sorghum, and garden tomato.

Glucotropaeolin

C14H19NO9S2 (409.0501)

Glucotropeolin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucotropaeolin has been detected, but not quantified in, several different foods, such as white mustards, garden cress, horseradish, cabbages, and Brassicas. This could make glucotropaeolin a potential biomarker for the consumption of these foods. Glucotropaeolin is isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress), and other crucifers. Isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress) and other crucifers. Glucotropaeolin is found in many foods, some of which are brassicas, horseradish, papaya, and white mustard. Acquisition and generation of the data is financially supported in part by CREST/JST.

Prunetin

C16H12O5 (284.0685)

Prunetin is a hydroxyisoflavone that is genistein in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as a metabolite, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an anti-inflammatory agent and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It is functionally related to a genistein. It is a conjugate acid of a prunetin-5-olate. Prunetin is a natural product found in Iris milesii, Prunus leveilleana, and other organisms with data available. Occurs in several Prunus subspecies and Glycyrrhiza glabra (licorice). Prunetin is found in tea, herbs and spices, and sour cherry. Prunetin is found in herbs and spices. Prunetin occurs in several Prunus species and Glycyrrhiza glabra (licorice). A hydroxyisoflavone that is genistein in which the hydroxy group at position 7 is replaced by a methoxy group. Prunetin, an O-methylated isoflavone, possesses anti-inflammatory activity. Prunetin is a potent human aldehyde dehydrogenases inhibitor[1][2]. Prunetin, an O-methylated isoflavone, possesses anti-inflammatory activity. Prunetin is a potent human aldehyde dehydrogenases inhibitor[1][2]. Prunetin, an O-methylated isoflavone, possesses anti-inflammatory activity. Prunetin is a potent human aldehyde dehydrogenases inhibitor[1][2].

Fenazaquin

C20H22N2O (306.1732)

Antheraxanthin A

C40H56O3 (584.4229)

Antheraxanthin a is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Antheraxanthin a is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Antheraxanthin a can be found in herbs and spices, which makes antheraxanthin a a potential biomarker for the consumption of this food product. Antheraxanthin A is found in herbs and spices. Antheraxanthin A is a constituent of Capsicum fruit; potential nutriceutical D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

1-Pyrroline-5-carboxylic acid

C5H7NO2 (113.0477)

1-Pyrroline-5-carboxylic acid (CAS: 2906-39-0) is an enamine or an imino acid that forms upon the spontaneous dehydration of L-glutamate gamma-semialdehyde in aqueous solutions. The stereoisomer (S)-1-pyrroline-5-carboxylate is an intermediate in glutamate metabolism, arginine degradation, and proline biosynthesis and degradation. It can also be converted into or be formed from three amino acids: L-glutamate, L-ornithine, and L-proline. In particular, it is synthesized via the oxidation of proline by pyrroline-5-carboxylate reductase 1 (PYCR1) (EC 1.5.1.2) or by proline dehydrogenase (PRODH) (EC 1.5.99.8). It is hydrolyzed into L-glutamate by delta-1-pyrroline-5-carboxylate dehydrogenase (ALDH4A1) (EC 1.5.1.12). It is also one of the few metabolites that can act as a precursor to other metabolites of both the urea cycle and the tricarboxylic acid (TCA) cycle. Under certain conditions, pyrroline-5-carboxylate can act as a neurotoxin and a metabotoxin. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of pyrroline-5-carboxylate are associated with at least five inborn errors of metabolism, including hyperprolinemia type I, hyperprolinemia type II, iminoglycinuria, prolinemia type II, and pyruvate carboxylase deficiency. Hyperprolinemia type II results in high levels of pyrroline-5-carboxylate. People with hyperprolinemia type II have signs and symptoms that vary in severity, but they are more likely than type I to have seizures or intellectual disability. Pyrroline-5-carboxylate is highly reactive and excess quantities have been shown to cause cell death and apoptosis (PMID: 15548746). (s)-1-pyrroline-5-carboxylate, also known as delta-1-pyrroline-5-carboxylate, (+-)-isomer, belongs to alpha amino acids and derivatives class of compounds. Those are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof (s)-1-pyrroline-5-carboxylate is soluble (in water) and a moderately acidic compound (based on its pKa). (s)-1-pyrroline-5-carboxylate can be found in a number of food items such as beech nut, mango, oyster mushroom, and other bread, which makes (s)-1-pyrroline-5-carboxylate a potential biomarker for the consumption of these food products (s)-1-pyrroline-5-carboxylate may be a unique E.coli metabolite.

Scutellarein

C15H10O6 (286.0477)

Scutellarein is a natural flavonoid compound with anti-inflammatory effects. Scutellarein is a natural flavonoid compound with anti-inflammatory effects.

Ergokryptine

C32H41N5O5 (575.3108)

D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists

(-)-Wikstromol

C20H22O7 (374.1365)

(-)-Wikstromol is found in fruits. (-)-Wikstromol is obtained from Pinus palustris (pitch pine) and Carissa edulis (agam obtained from Pinus palustris (pitch pine) and Carissa edulis (agam). (-)-Wikstromol is found in fruits and sesame.

Lambdamycin

C32H32O14 (640.1792)

D000970 - Antineoplastic Agents

7-ACA

C10H12N2O5S (272.0467)

7beta-aminocephalosporanic acid is the alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. It is functionally related to a cephalosporanic acid. It is a tautomer of a 7beta-aminocephalosporanic acid zwitterion. 7-Aminocephalosporanic acid has been reported in Apis cerana D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams

Santin

C18H16O7 (344.0896)

A trimethoxyflavone that is flavone substituted by methoxy groups at positions 3, 6 and 4 and hydroxy groups at positions 5 and 7 respectively.

2,6-Dimethoxy-1,4-benzoquinone

C8H8O4 (168.0423)

2,6-Dimethoxy-1,4-benzoquinone is a natural product found in Diospyros eriantha, Iris milesii, and other organisms with data available. 2,6-Dimethoxyquinone is a methoxy-substituted benzoquinone and bioactive compound found in fermented wheat germ extracts, with potential antineoplastic and immune-enhancing activity. 2,6-Dimethoxyquinone (2,6-DMBQ) inhibits anaerobic glycolysis thereby preventing cellular metabolism and inducing apoptosis. As cancer cells use the anaerobic glycolysis pathway to metabolize glucose and cancer cells proliferate at an increased rate as compared to normal, healthy cells, this agent is specifically cytotoxic towards cancer cells. In addition, 2,6-DMBQ exerts immune-enhancing effects by increasing natural killer (NK) cell and T-cell activity against cancer cells. See also: Acai fruit pulp (part of). 2,6-Dimethoxy-1,4-benzoquinone is found in common wheat. 2,6-Dimethoxy-1,4-benzoquinone is a constituent of bark of Phyllostachys heterocycla var. pubescens (moso bamboo) Constituent of bark of Phyllostachys heterocycla variety pubescens (moso bamboo). 2,6-Dimethoxy-1,4-benzoquinone is found in green vegetables and common wheat. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1]. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1].

Cholestan-3-one

C27H46O (386.3548)

Securinine

C13H15NO2 (217.1103)

Securinine is a member of indolizines. Securinine is a natural product found in Flueggea suffruticosa, Flueggea virosa, and other organisms with data available. See also: Phyllanthus amarus top (part of). 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 (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. Allosecurinine (Phyllochrysine) is a Securinega alkaloid isolated from Phyllanthus glaucus [1].

4-Aminoisoxazolidin-3-one

C3H6N2O2 (102.0429)

4-amino-1,2-oxazolidin-3-one is a member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group. It is a serine derivative, a member of oxazolidines, a primary amino compound and a hydroxamic acid ester.

Dihydrolipoate

C8H16O2S2 (208.0592)

Dihydrolipoic acid is an organic compound that is the reduced form of lipoic acid. This carboxylic acid features a pair of thiol groups. It is optically active but only the R-enantiomer is biochemically significant. The lipoic acid/dihydrolipoic acid pair participate in a variety of biochemical transformations.( from Wiki). Inside the cell, alpha lipoic acid is readily reduced or broken down to dihydrolipoic acid. Dihydrolipoic acid is even more potent than alpha lipoic acid, neutralizing free radicals, preventing them from causing harm. It directly destroys damaging superoxide radicals, hydroperoxy radicals and hydroxyl radicals. It has been shown in vitro that dihydrolipoate (DL-6,8-dithioloctanoic acid) has antioxidant activity against microsomal lipid peroxidation.Dihydrolipoate is tested for its neuroprotective activity using models of hypoxic and excitotoxic neuronal damage in vitro and rodent models of cerebral ischemia in vivo. Dihydrolipoate, similarly to dimethylthiourea, is able to protect neurons against ischemic damage by diminishing the accumulation of reactive oxygen species within the cerebral tissue.(PMID: 1345759). Dihydrolipoic acid is an organic compound that is the reduced form of lipoic acid. This carboxylic acid features a pair of thiol groups. It is optically active but only the R-enantiomer is biochemically significant. The lipoic acid/dihydrolipoic acid pair participate in a variety of biochemical transformations.( from Wiki) D020011 - Protective Agents > D000975 - Antioxidants CONFIDENCE standard compound; INTERNAL_ID 162

N-hexanoyl-L-Homoserine lactone

C10H17NO3 (199.1208)

N-Hexanoyl-L-homoserine lactone (HHSL) is a type of signaling molecule known as an autoinducer, which plays a significant role in bacterial communication and behavior, particularly in processes governed by quorum sensing (QS). Here are some of its key biological functions: Quorum Sensing Signaling: HHSL is involved in quorum sensing, a mechanism by which bacteria communicate with each other to coordinate their behavior based on population density. When the concentration of HHSL reaches a certain threshold, it triggers specific responses in the bacterial population. Regulation of Gene Expression: In many bacteria, HHSL binds to specific transcriptional regulators, leading to the activation or repression of target genes. This regulation can control a variety of biological processes, including bioluminescence, biofilm formation, virulence factor production, and sporulation. Biofilm Formation: HHSL can influence the formation and maintenance of biofilms, which are complex communities of bacteria encased in a self-produced matrix. Biofilms are often associated with increased resistance to antibiotics and host immune responses. Virulence and Pathogenicity: In pathogenic bacteria, HHSL can regulate the expression of virulence factors, contributing to the bacteria’s ability to cause disease. By modulating these factors, HHSL can affect the bacteria’s interaction with the host and its ability to evade the immune system. Symbiotic Interactions: HHSL is not only important in pathogenic bacteria but also in beneficial interactions, such as those found in nitrogen-fixing bacteria or in symbiotic relationships with plants and animals. Understanding the role of HHSL and other autoinducers in bacterial communication and behavior is crucial for developing new strategies to control bacterial infections and manage biofilm-related issues.

5(S)-Hydroperoxyeicosatetraenoic acid

C20H32O4 (336.23)

5(S)-Hydroperoxyeicosatetraenoic acid is a lipid hydroperoxide precursor of leukotrienes. The first step of biosynthesis of leukotrienes is conversion of arachidonic acid into 5(S)-hydroperoxy-6,8,11,14-(E,Z,Z,Z)-eicosatetraenoic acid [5(S)-HpETE] by 5- lipoxygenases (5-LOX). Lipid hydroperoxides undergo homolytic decomposition into bifunctional electrophiles, which react with DNA bases to form DNA adducts. These DNA modifications are proposed to be involved in the etiology of cancer, cardiovascular disease, and neurodegeneration. 5-LOX, the enzyme responsible for the formation of 5(S)-HpETE in vivo, is expressed primarily in leukocytes, including monocytes and macrophages. Studies have implicated the 5-LOX pathway as an important mediator in the pathology of atherosclerosis. (PMID: 15777099). Endogenously generated 5-hydroperoxyeicosatetraenoic acid is the preferred substrate for human leukocyte leukotriene A4 synthase activity. Thus, the arachidonic acid moiety is preferentially converted to LTA4 in a concerted reaction without dissociation of a 5-HPETE intermediate. (PMID: 3036580). 5(S)-Hydroperoxyeicosatetraenoic acid is a lipid hydroperoxide precursor of leukotrienes. The first step of biosynthesis of leukotrienes is conversion of arachidonic acid into 5(S)-hydroperoxy-6,8,11,14-(E,Z,Z,Z)-eicosatetraenoic acid [5(S)-HpETE] by 5- lipoxygenases (5-LOX). Lipid hydroperoxides undergo homolytic decomposition into bifunctional electrophiles, which react with DNA bases to form DNA adducts. These DNA modifications are proposed to be involved in the etiology of cancer, cardiovascular disease, and neurodegeneration.

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

Prostaglandin B2

C20H30O4 (334.2144)

Prostaglandin B2 (PGB2) is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (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). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 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, 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 B2 (PGB2) is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (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). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207)

14,15-DiHETrE

C20H34O4 (338.2457)

14,15-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. Regulation of P450 eicosanoid levels is determined by many factors, including the induction or repression of the P450 enzymes responsible for their formation. Fibrate drugs are part of a diverse group of compounds known as peroxisome proliferators, which also include herbicides and phthalate ester plasticizers. Peroxisome proliferators act via peroxisome proliferator-activated receptor (PPAR ). This receptor is a member of the PPAR nuclear receptor family that also consists of the PPAR and PPAR isoforms. PPAR is mainly expressed in the heart, liver, and kidney, whereas the expression of PPAR is predominantly in the adipose tissue. The biological role of PPAR as a lipid sensor has been well established. 14,15-DiHETrE is a potent activators of PPAR and PPAR . shown to induce the binding of PPAR to a peroxisome proliferator response element (PPRE). Furthermore, 14,15-DiHETrE behaves like peroxisome proliferators in that is able to alter apoA-I and apoA-II mRNA expression. 14,15-DiHETrE is the most potent PPARalpha activator in a COS-7 cell expression system producing a 12-fold increase in PPARalpha-mediated luciferase activity. (PMID: 17431031, 16113065) [HMDB] 14,15-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. Regulation of P450 eicosanoid levels is determined by many factors, including the induction or repression of the P450 enzymes responsible for their formation. Fibrate drugs are part of a diverse group of compounds known as peroxisome proliferators, which also include herbicides and phthalate ester plasticizers. Peroxisome proliferators act via peroxisome proliferator-activated receptor (PPAR). This receptor is a member of the PPAR nuclear receptor family that also consists of the PPAR and PPAR isoforms. PPAR is mainly expressed in the heart, liver, and kidney, whereas the expression of PPAR is predominantly in the adipose tissue. The biological role of PPAR as a lipid sensor has been well established. 14,15-DiHETrE is a potent activators of PPAR and PPAR, shown to induce the binding of PPAR to a peroxisome proliferator response element (PPRE). Furthermore, 14,15-DiHETrE behaves like peroxisome proliferators in that is able to alter apoA-I and apoA-II mRNA expression. 14,15-DiHETrE is the most potent PPARalpha activator in a COS-7 cell expression system producing a 12-fold increase in PPARalpha-mediated luciferase activity. (PMID: 17431031, 16113065).

2,3-dihydroxyisovalerate

C5H10O4 (134.0579)

beta-tocotrienol

C28H42O2 (410.3185)

Nicotinic acid adenine dinucleotide

[C21H27N6O15P2]+ (665.101)

Nicotinic acid adenine dinucleotide, also known as deamido-NAD or NAAD, belongs to the class of organic compounds known as (5->5)-dinucleotides. These are dinucleotides where the two bases are connected via a (5->5)-phosphodiester linkage. NAAD is possibly soluble (in water) and a strong basic compound (based on its pKa). NAAD exists in all living species, ranging from bacteria to humans. L-Glutamine and NAAD can be converted into L-glutamic acid and NAD; which is catalyzed by the enzyme glutamine-dependent nad(+) synthetase. In humans, NAAD is involved in the nicotinate and nicotinamide metabolism pathway. NAAD is also involved in the metabolic disorder called succinic semialdehyde dehydrogenase deficiency. Outside of the human body, NAAD has been detected, but not quantified in, several different foods, such as japanese walnuts, cauliflowers, sparkleberries, komatsuna, and macadamia nut (m. tetraphylla). This could make NAAD a potential biomarker for the consumption of these foods. NAAD is the product of the degradation of Nicotinic acid adenine dinucleotide phosphate (NAADP) by a Ca2+-sensitive phosphatase. NAADP is a Ca2+-mobilizing second messenger which is synthesized, in response to extracellular stimuli, via the base-exchange reaction by an ADP-ribosyl cyclase (ARC) family members (such as CD38). NAADP binds to and opens Ca2+ channels on intracellular organelles, thereby increasing the intracellular Ca2+ concentration which, in turn, modulates a variety of cellular processes. Structurally, NAADP it is a dinucleotide that only differs from the house-keeping enzyme cofactor, NADP, by a hydroxyl group (replacing the nicotinamide amino group) and yet this minor modification converts it into the most potent Ca2+-mobilizing second messenger yet described. NAADP may also be broken down to 2-phosphoadenosine diphosphoribose (ADPRP) by CD38 or reduced to NAADPH. Deamido-nad(+), also known as deamidonicotinamide adenine dinucleoetide, is a member of the class of compounds known as (5->5)-dinucleotides (5->5)-dinucleotides are dinucleotides where the two bases are connected via a (5->5)-phosphodiester linkage. Deamido-nad(+) is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Deamido-nad(+) can be found in a number of food items such as garden tomato, sea-buckthornberry, pitanga, and japanese walnut, which makes deamido-nad(+) a potential biomarker for the consumption of these food products. Deamido-nad(+) exists in all living species, ranging from bacteria to humans. In humans, deamido-nad(+) is involved in few metabolic pathways, which include glutamate metabolism, homocarnosinosis, and nicotinate and nicotinamide metabolism. Deamido-nad(+) is also involved in few metabolic disorders, which include 2-hydroxyglutric aciduria (D and L form), 4-hydroxybutyric aciduria/succinic semialdehyde dehydrogenase deficiency, hyperinsulinism-hyperammonemia syndrome, and succinic semialdehyde dehydrogenase deficiency.

3-Methylcrotonyl-CoA

C26H42N7O17P3S (849.1571)

3-Methylcrotonyl-CoA, also known as beta-methylcrotonyl-coenzyme A or dimethylacryloyl-CoA, belongs to the class of organic compounds known as acyl-CoAs. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Thus, 3-methylcrotonyl-CoA is considered to be a fatty ester lipid molecule. 3-Methylcrotonyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Methylcrotonyl-CoA is an essential metabolite for leucine metabolism, is a substrate of 3-methylcrotonyl-CoA carboxylase (EC 6.4.1.4), and is a biotin-dependent mitochondrial enzyme in the catabolism of leucine (OMIM: 609010). 3-Methylcrotonyl-CoA is an essential metabolite for leucine metabolism, a substrate of 3-methylcrotonyl-CoA carboxylase (EC 6.4.1.4), a biotin-dependent mitochondrial enzyme in the catabolism of leucine. (OMIM 609010) [HMDB]. 3-Methylcrotonyl-CoA is found in many foods, some of which are summer savory, lupine, blackcurrant, and soft-necked garlic.

Glutaryl-CoA

C26H42N7O19P3S (881.1469)

Glutaryl-CoA is a substrate for 2-oxoglutarate dehydrogenase E1 component (mitochondrial), Dihydrolipoyllysine-residue succinyltransferase component of 2- oxoglutarate dehydrogenase complex (mitochondrial) and Glutaryl-CoA dehydrogenase (mitochondrial). [HMDB] Glutaryl-CoA is a substrate for 2-oxoglutarate dehydrogenase E1 component (mitochondrial), Dihydrolipoyllysine-residue succinyltransferase component of 2- oxoglutarate dehydrogenase complex (mitochondrial) and Glutaryl-CoA dehydrogenase (mitochondrial).

Beta-tocopherol

C28H48O2 (416.3654)

beta-Tocopherol is an antioxidant which is synthesized by photosynthetic organisms and plays an important role in human and animal nutrition. beta-Tocopherols can be oxidized in dry CH2Cl2 or CH3CN by one electron to form cation radicals that deprotonate to form the neutral phenoxyl radicals, which are then immediately further oxidized by one electron to the phenoxonium cations (an ECE electrochemical mechanism, where E signifies an electron transfer and C represents a chemical step, with the electrochemical mechanism having been determined by in situ spectroscopic analysis). The phenoxonium cation of beta-tocopherol is stable for several minutes (PMID: 16771430). beta-Tocopherol has been identified in the human placenta (PMID: 32033212). (rel)-β-Tocopherol is a relative configuration of β-Tocopherol.(±)-β-Tocopherol is a lipid-soluble form of vitamin E with antioxidant activity. β-Tocopherol can inhibit tyrosinase activity and melanin synthesis. β-Tocopherol also can prevent the inhibition of cell growth and of PKC activity caused by d-alpha-tocopherol[1].

2-Furanmethanol

C5H6O2 (98.0368)

2-Furanmethanol, also known as 2-furylcarbinol or furfural alcohol, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Its structure is that of a furan bearing a hydroxymethyl substituent at the 2-position. 2-Furanmethanol is a sweet, alcoholic and bitter tasting compound. 2-Furanmethanol has been detected, but not quantified, in several different foods, such as cereals and cereal products, potato, white mustards, arabica coffee, and cocoa and cocoa products. This could make 2-furanmethanol a potential biomarker for the consumption of these foods. Isolated from coffee aroma, tea, wheat bread, crispbread, soybean, cocoa, rice, potato chips and other sources. Flavouring ingredient. 2-Furanmethanol is found in many foods, some of which are sesame, pulses, white mustard, and potato.

Aminomalonic acid

C3H5NO4 (119.0219)

Aminomalonic acid (Ama) is an amino dicarboxylic acid that is an analog of malonic acid in which one of the methylene hydrogens has been replaced by an amino group. It is a strongly acidic compound that is very water soluble. Aminomalonic acid is a natural occurring, largely non-proteogenic amino acid that was first detected in alkaline hydrolysates of proteins in 1984. In particular, aminomalonic acid was isolated from proteins isolated from Escherichia coli cultures and from human atherosclerotic plaques (PMID: 6366787). Aminomalonic acid is a relatively unstable, minor amino acid in complex structures such as bacteria or tissues. The presence of aminomalonic acid has important biological implications because the malonic acid moiety potentially imparts calcium binding properties to proteins. Possible origins of aminomalonic acid in proteins include its introduction via errors in protein synthesis and oxidative damage to amino acid residues in proteins. (PMID: 1621954 , 6366787 ). Aminomalonic acid can be generated naturally via the activity of mammalian and bacterial enzymes on various precursors such as 2-aminomalonamide, diethylaminomalonate and ketomalonic acid (PMID: 35346). Free aminomalonic acid appears to be an oxidation product arising from perturbed serine or threonine metabolism. Aminomalonic acid is produced in animals that have been exposed to Cadmium (a strong pro-oxidant) for extended periods of time and it has been proposed to be a potential biomarker of Cadmium toxicity (PMID: 32193438). Aminomalonic acid has also been found to be elevated in the urine of individuals with anxiety and major depressive disorders (PMID: 30232320). Aminomalonic acid has been reported to be a potential biomarker for hepatocellular carcinoma (PMID: 18767022) and it exhibits strong inhibitory effects on L-asparagine synthase (PMID: 35346). Several metabolomics studies have also found that altered aminomalonic acid levels in serum are associated with neuropsychiatric disorders, melanoma, ketamine overdose and aortic aneurysm, indicating that aminomalonic acid is an important serum indicator for diseases and toxicities (PMID: 32193438). Aminomalonic acid (Ama) was first detected in alkaline hydrolysates of proteins in 1984. Ama has been isolated from proteins of Escherichia coli and human atherosclerotic plaque. The presence of Ama has important biological implications because the malonic acid moiety potentially imparts calcium binding properties to protein. Ama is not formed from any of the 20 major amino acids during the hydrolysis procedure. Furthermore, the amount of Ama found does not depend on the presence of small amounts of O2 during the hydrolysis. No artifactual formation of ama has been demonstrated and may indeed be a constituent of proteins before the hydrolysis procedure. Possible origins of Ama include errors in protein synthesis and oxidative damage to amino acid residues in proteins. (PMID: 1621954, 6366787) [HMDB] Aminomalonic acid is an amino endogenous metabolite, acts as a strong inhibitor of L-asparagine synthetase from Leukemia 5178Y/AR (Ki= 0.0023 M) and mouse pancreas (Ki= 0.0015 M) in vitro. Aminomalonic acid is a potential biomarker to discriminate between different stages of melanoma metastasis[1][2][3].

Butylbenzene

C10H14 (134.1095)

Butylbenzene belongs to the family of Substituted Benzenes. These are aromatic compounds containing a benzene substituted at one or more positions.

Gibberellin A116

C20H28O4 (332.1987)

Gibberellin a116, also known as ga12, is a member of the class of compounds known as c20-gibberellin 6-carboxylic acids. C20-gibberellin 6-carboxylic acids are c20-gibberellins with a carboxyl group at the 6-position. Thus, gibberellin a116 is considered to be an isoprenoid lipid molecule. Gibberellin a116 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a116 can be found in a number of food items such as rape, pigeon pea, chinese cabbage, and linden, which makes gibberellin a116 a potential biomarker for the consumption of these food products. D006133 - Growth Substances > D010937 - Plant Growth Regulators > D005875 - Gibberellins

4-Aminobutyraldehyde

C4H9NO (87.0684)

4-Aminobutyraldehyde is a metabolite of putrescine. It is a substrate of human liver aldehyde dehydrogenase (EC 1.2.1.3) cytoplasmic (E1) and mitochondrial (E2) isozymes (PMID 3324802). [HMDB]. 4-Aminobutyraldehyde is found in many foods, some of which are naranjilla, rambutan, oval-leaf huckleberry, and pepper (capsicum). 4-Aminobutyraldehyde is a metabolite of putrescine. It is a substrate of human liver aldehyde dehydrogenase (EC 1.2.1.3) cytoplasmic (E1) and mitochondrial (E2) isozymes (PMID 3324802).

CDP-ethanolamine

C11H20N4O11P2 (446.0604)

CDP-ethanolamine, also known as cytidine 5’-diphosphoethanolamine, belongs to the class of organic compounds known as CDP-ethanolamines. These are phosphoethanolamines that consist of an ethanolamine having a cytidine 5-diphosphate moiety attached to the oxygen. CDP-ethanolamine is a very strong basic compound (based on its pKa). In humans, CDP-ethanolamine is involved in phosphatidylethanolamine biosynthesis. Outside of the human body, CDP-ethanolamine has been detected, but not quantified in, several different foods, such as Chinese water chestnuts, buffalo currants, red huckleberries, eggplants, and brazil nuts. This could make CDP-ethanolamine a potential biomarker for the consumption of these foods. Cytidine is a molecule (known as a nucleoside) that is formed when cytosine is attached to a ribose ring (also known as a ribofuranose) via a beta-N1-glycosidic bond. [HMDB]. CDP-Ethanolamine is found in many foods, some of which are allspice, hedge mustard, wasabi, and green vegetables.

(S)-Ureidoglycolic acid

C3H6N2O4 (134.0328)

(S)-Ureidoglycolic acid is a substrate of enzyme ureidoglycolate dehydrogenase [EC 1.1.1.154] in purine metabolism pathway (KEGG). [HMDB] (S)-Ureidoglycolic acid is a substrate of enzyme ureidoglycolate dehydrogenase [EC 1.1.1.154] in purine metabolism pathway (KEGG).

Leukotriene A4

C20H30O3 (318.2195)

Leukotriene A4 (LTA4) is the first metabolite in the series of reactions leading to the synthesis of all leukotrienes. 5-Lipoxygenase (5-LO) catalyzes the two-step conversion of arachidonic acid to LTA4.The first step consists of the oxidation of arachidonic acid to the unstable intermediate 5-hydroperoxyeicosatetraenoic acid (5-HPETE), and the second step is the dehydration of 5-HPETE to form LTA4. Leukotriene A4, an unstable epoxide, is hydrolyzed to leukotriene B4 or conjugated with glutathione to yield leukotriene C4 and its metabolites, leukotriene D4 and leukotriene E4. The leukotrienes participate in host defense reactions and pathophysiological conditions such as immediate hypersensitivity and inflammation. Recent studies also suggest a neuroendocrine role for leukotriene C4 in luteinizing hormone secretion. (PMID: 10591081, 2820055). 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, 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. Leukotriene A4 (LTA4) is the first metabolite in the series of reactions leading to the synthesis of all leukotrienes. 5-Lipoxygenase (5-LO) catalyzes the two-step conversion of arachidonic acid to LTA4.The first step consists of the oxidation of arachidonic acid to the unstable intermediate 5-hydroperoxyeicosatetraenoic acid (5-HPETE), and the second step is the dehydration of 5-HPETE to form LTA4. Leukotriene A4, an unstable epoxide, is hydrolyzed to leukotriene B4 or conjugated with glutathione to yield leukotriene C4 and its metabolites, leukotriene D4 and leukotriene E4. The leukotrienes participate in host defense reactions and pathophysiological conditions such as immediate hypersensitivity and inflammation. Recent studies also suggest a neuroendocrine role for leukotriene C4 in luteinizing hormone secretion. (PMID: 10591081, 2820055)

Phosphoglycolic acid

C2H5O6P (155.9824)

Phosphoglycolic acid, also known as 2-phosphoglycolate or (phosphonooxy)-acetate, is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Phosphoglycolic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Phosphoglycolic acid can be found in a number of food items such as arrowhead, rocket salad (sspecies), roselle, and natal plum, which makes phosphoglycolic acid a potential biomarker for the consumption of these food products. Phosphoglycolic acid can be found primarily throughout most human tissues. Phosphoglycolic acid exists in all living species, ranging from bacteria to humans. Phosphoglycolic acid is a substrate for triose-phosphate isomerase. This compound belongs to the family of Organophosphate Esters. These are organic compounds containing phosphoric acid ester functional group.

Inositol 1,3,4-trisphosphate

C6H15O15P3 (419.9624)

Inositol 1,3,4-trisphosphate (CAS: 98102-63-7), also known as Ins(1,3,4)P3 or I3S, 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. Within humans, inositol 1,3,4-trisphosphate participates in several enzymatic reactions. In particular, inositol 1,3,4-trisphosphate can be converted into 1D-myo-inositol 1,3,4,6-tetrakisphosphate through the action of the enzyme inositol-tetrakisphosphate 1-kinase. In addition, inositol 1,3,4-trisphosphate can be converted into inositol 1,3,4,5-tetraphosphate through its interaction with the enzyme inositol-tetrakisphosphate 1-kinase. In humans, inositol 1,3,4-trisphosphate is involved in inositol metabolism. Inositol 1,3,4-trisphosphate is a specific regulator of cellular signalling. A specific regulator of cellular signaling [HMDB]

Xanthosine 5-pyrophosphate

C10H14N4O12P2 (444.0083)

Docebenone

C21H26O3 (326.1882)

D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors C471 - Enzyme Inhibitor > C1322 - Lipooxygenase Inhibitor Docebenone (AA 861) is a potent, selective and orally active 5-LO (5-lipoxygenase) inhibitor.

Tyr-OEt

C11H15NO3 (209.1052)

Coformycin

C11H16N4O5 (284.1121)

An N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins. D000970 - Antineoplastic Agents > D000903 - Antibiotics, Antineoplastic > D005573 - Formycins D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D004791 - Enzyme Inhibitors

Coenzyme Q9

C54H82O4 (794.6213)

Coenzyme Q9 (CoQ9) is a normal constituent of human plasma. CoQ9 in human plasma may originate as a product of incomplete CoQ10 biosynthesis or from the diet. The estimated dietary CoQ9 intake is 0 to 1.3 umol/day, primarily from cereals and fats, but this is unreliable because many food items contain levels below the detection limit. Plasma CoQ9 increases after supplementation with CoQ10, and CoQ9 and CoQ10 are significantly correlated. (PMID: 17405953). D020011 - Protective Agents > D000975 - Antioxidants Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2]. Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2].

streptonigrin

C25H22N4O8 (506.1438)

Nigrin b, also known as rufocromomycin or nigrin, is a member of the class of compounds known as bipyridines and oligopyridines. Bipyridines and oligopyridines are organic compounds containing two pyridine rings linked to each other. Nigrin b is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Nigrin b can be found in black elderberry, which makes nigrin b a potential biomarker for the consumption of this food product. rRNA N-glycosylase (EC 3.2.2.22, ribosomal ribonucleate N-glycosidase, nigrin b, RNA N-glycosidase, rRNA N-glycosidase, ricin, momorcochin-S, Mirabilis antiviral protein, gelonin, saporins) is an enzyme with systematic name rRNA N-glycohydrolase. This enzyme catalyses the following chemical reaction Hydrolysis of the N-glycosylic bond at A-4324 in 28S rRNA from eukaryotic ribosomes . C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C259 - Antineoplastic Antibiotic D000970 - Antineoplastic Agents

Chlorophyllide a

C35H34MgN4O5 (614.238)

Anthranilyl-CoA

C28H41N8O17P3S (886.1523)

Arachidonyl-CoA

C41H66N7O17P3S (1053.3449)

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

6-Methylsalicylic acid

C8H8O3 (152.0473)

A monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates

3,5-DICHLOROCATECHOL

C6H4Cl2O2 (177.9588)

5-Phosphoribosylamine

C5H12NO7P (229.0351)

5-Phosphoribosylamine is a substrate for Amidophosphoribosyltransferase and Trifunctional purine biosynthetic protein adenosine-3. [HMDB] 5-Phosphoribosylamine is a substrate for Amidophosphoribosyltransferase and Trifunctional purine biosynthetic protein adenosine-3. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Hydroxylated lecithin

C4H8N2O4 (148.0484)

Hydroxylated lecithin is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000970 - Antineoplastic Agents

Phosphatidyl glycerol

C6H15O8P (246.0505)

Tetrachlorohydroquinone

C6H2Cl4O2 (245.8809)

2-trans,6-trans-Farnesal

C15H24O (220.1827)

Farnesal, also known as (2e,6e)-3,7,11-trimethyl-2,6,10-dodecatrienal or 2-trans,6-trans-farnesal, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Thus, farnesal is considered to be an isoprenoid lipid molecule. Farnesal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Farnesal is a floral and minty tasting compound and can be found in a number of food items such as bamboo shoots, dandelion, italian sweet red pepper, and chicory roots, which makes farnesal a potential biomarker for the consumption of these food products. This compound belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units.

SAICAR

C13H19N4O12P (454.0737)

SAICAR, also known as succinylaminoimidazolecarboxamide ribotide or phosphoribosylaminoimidazolesuccinocarboxamide, is a substrate for the multifunctional protein ADE2. SAICAR is an intermediate in purine metabolism. SAICAR is converted from 5-aminoimidazole-4-carboxyribonucleotide (CAIR) via phosphoribosylaminoimidazolesuccinocarboxamide synthetase (EC: 6.3.2.6) or SAICAR synthase. This enzyme catalyzes the eighth step in the biosynthesis of purine nucleotides. SAICAR (a ribotide) can lose its phosphate group leading to the appearance of a riboside known as succinylaminoimidazolecarboxamide riboside (SAICAriboside) in cerebrospinal fluid, in urine, and, to a lesser extent, in plasma. This particular riboside (called SAICAr) is characteristic of a heritable deficiency known as adenylosuccinate lyase deficiency (ADSL). On the other hand, the ribotide (SAICAR) is generally harmless and is an essential intermediate in purine metabolism. When present in sufficiently high levels, SAICAR can act as an oncometabolite. An oncometabolite is a compound that promotes tumour growth and survival. As an oncometabolite, high levels of SAICAR stimulate pyruvate kinase isoform M2 and promote cancer cell survival in glucose-limited conditions such as aerobic glycolysis (PMID: 23086999). SAICAR (or (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate) is a substrate for the multifunctional protein ADE2. SAICAR is an intermediate in purine metabolism. (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate is converted from 5-Amino-1-(5-phospho-D-ribosyl) imidazole-4-carboxylate via phosphoribosylaminoimidazole-succinocarboxamide synthase [EC: 6.3.2.6] or SAICAR synthase. This enzyme catalyses the seventh step out of ten in the biosynthesis of purine nucleotides. The appearance of succinylaminoimidazolecarboxamide riboside (SAICAriboside) and succinyladenosine (S-Ado) in cerebrospinal fluid, urine, and to a lesser extent in plasma is characteristic of a heritable deficiency Adenylosuccinate lyase deficiency. [HMDB]. SAICAR is found in many foods, some of which are sweet potato, black chokeberry, common wheat, and globe artichoke. SAICAR. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=3031-95-6 (retrieved 2024-08-20) (CAS RN: 3031-95-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

NSC100044

C11H15N5O4 (281.1124)

O6-Methyldeoxy guanosine; DNA adduct is a purine nucleoside analog. Purine nucleoside analogs have broad antitumor activity targeting indolent lymphoid malignancies. Anticancer mechanisms in this process rely on inhibition of DNA synthesis, induction of apoptosis, etc[1].

Leukoefdin

C15H14O8 (322.0689)

Flavan-3,3',4,4',5,5',7-heptol is a flavanol that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 4, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a member of catechols, a glycol, a member of resorcinols, a secondary alcohol and a polyphenol. Leucodelphinidin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=491-52-1 (retrieved 2024-07-12) (CAS RN: 491-52-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

3-Butyn-1-ol

C4H6O (70.0419)

Imidazolone

C3H4N2O (84.0324)

Imidazolone is one of the major advanced glycation end (AGE) products, that accumulate in neurons in different areas of human brain tissue localized especially in human pyramidal CA4 neurons in the hippocampus in an age-dependent manner.(PubMed ID 12406185 ) [HMDB] Imidazolone is one of the major advanced glycation end (AGE) products that accumulate in neurons in different areas of human brain tissue localized especially in human pyramidal CA4 neurons in the hippocampus in an age-dependent manner (PMID: 12406185).

N-Methylserotonin

C11H14N2O (190.1106)

N-methylserotonin is a product of the serotonin-degradative pathway, found in urine specimens of patients with psychiatric disorders (PubMed ID 8747157 ).

Prostaglandin E3

C20H30O5 (350.2093)

Prostaglandin E3 is from the cyclooxygenase metabolism of eicosapentaenoic acid.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 E3 is from the cyclooxygenase metabolism of eicosapentaenoic acid.

FAPy-adenine

C5H7N5O (153.0651)

Fapy-adenine is an oxidized DNA base. Oxidized nucleosides are biochemical markers for tumors, aging, and neurodegenerative diseases (PMID 15116424). Oxidative stress damage to DNA bases may contribute to neuronal loss in Alzheimers disease (AD). Increased levels were observed in parietal, temporal, occipital, and frontal lobe, superior temporal gyrus, and hippocampus areas of the brain in patients with AD. (PMID 9109533). Fapy-adenine is an oxidized DNA base. Oxidized nucleosides are biochemical markers for tumors, aging, and neurodegenerative diseases. (PMID 15116424) FAPy-adenine is an oxidized DNA base. Fapy-adenine shows an increased trend levels in the Alzheimer's disease brain. Oxidized nucleosides are biochemical markers for tumors, aging, and neurodegenerative diseases[1][2][3].

Deacetoxycephalosporin C

C14H19N3O6S (357.0995)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams

Erythromycin D

C36H65NO12 (703.4507)

Thienamycin

C11H16N2O4S (272.0831)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D013845 - Thienamycins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams

Nitrosobenzene

C6H5NO (107.0371)

Isopropamide

C23H33N2O+ (353.2593)

Isopropamide is only found in individuals that have used or taken this drug. It is a long-acting quaternary anticholinergic drug. It is used in the treatment of peptic ulcer and other gastrointestinal disorders marked by hyperacidity and hypermotility.Anticholinergics are a class of medications that inhibit parasympathetic nerve impulses by selectively blocking the binding of the neurotransmitter acetylcholine to its receptor in nerve cells. The nerve fibers of the parasympathetic system are responsible for the involuntary movements of smooth muscles present in the gastrointestinal tract. Inhibition here decreases acidity and motility, aiding in the treatment of gastrointestinal disorders. A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03A - Drugs for functional gastrointestinal disorders > A03AB - Synthetic anticholinergics, quaternary ammonium compounds C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent

Megestrol

C22H30O3 (342.2195)

G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03A - Hormonal contraceptives for systemic use > G03AC - Progestogens G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03D - Progestogens > G03DB - Pregnadien derivatives L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02A - Hormones and related agents > L02AB - Progestogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents D000970 - Antineoplastic Agents

3-METHYLBENZYL ALCOHOL

C8H10O (122.0732)

Nitroferricyanide

C5FeN6O-2 (215.9483)

D006401 - Hematologic Agents > D006397 - Hematinics > D005290 - Ferric Compounds D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

Quazepam

C17H11ClF4N2S (386.0268)

Quazepam is only found in individuals that have used or taken this drug. It is a drug which is a benzodiazepine derivative. It induces impairment of motor function and has hypnotic properties. Quazepam is used to treat insomnia.Benzodiazepines bind nonspecifically to benzodiazepine receptors, which affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABA_A) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent

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

Thiamylal

C12H18N2O2S (254.1089)

Thiamylal is only found in individuals that have used or taken this drug. It is a barbiturate that is administered intravenously for the production of complete anesthesia of short duration, for the induction of general anesthesia, or for inducing a hypnotic state. (From Martindale, The Extra Pharmacopoeia, 30th ed, p919)Thiamylal 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 C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

Quinupristin

C53H67N9O10S (1021.4731)

Quinupristin/dalfopristin is a combination of two antibiotics used to treat infections by staphylococci and by vancomycin-resistant Enterococcus faecium. Dalfopristin inhibits the early phase of protein synthesis in the bacterial ribosome and quinupristin inhibits the late phase of protein synthesis. The combination of the two components acts synergistically and is more effective in vitro than each component alone. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D025361 - Streptogramins Quinupristin is a streptogramin antibiotic. Quinupristin blocks peptide bond synthesis to prevent the extension of polypeptide chains and promote the detachment of incomplete protein chains in the bacterial ribosomal subunits[1] [2].

Dalfopristin

C34H50N4O9S (690.3298)

Dalfopristin is a combination of two antibiotics (Dalfopristin and quinupristin) used to treat infections by staphylococci and by vancomycin-resistant Enterococcus faecium. It is not effective against Enterococcus faecalis infections. Dalfopristin inhibits the early phase of protein synthesis in the bacterial ribosome and quinupristin inhibits the late phase of protein synthesis. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D025361 - Streptogramins

Methylprednisolone acetate

C24H32O6 (416.2199)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents

Quercitol

C6H12O5 (164.0685)

Ustiloxin A

C28H43N5O12S (673.2629)

Ustiloxin A is found in cereals and cereal products. Ustiloxin A is isolated from the false smut balls caused by Ustilaginoidea virens on rice. Isolated from the false smut balls caused by Ustilaginoidea virens on rice. Ustiloxin A is found in cereals and cereal products.

Calanolide

C22H26O5 (370.178)

D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents

Pleuromulin

C22H34O5 (378.2406)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents Pleuromutilin (Drosophilin B) inhibits bacterial protein synthesis by binding to the 50S ribosomal subunit of bacteria.

Simplexin

C30H44O8 (532.3036)

Strigol

C19H22O6 (346.1416)

Strigol is found in corn. Strigol is a constituent of the root of Gossypium hirsutum (cotton) Strigolactones are plant hormones that have been implicated in inhibition of shoot branching. Strigolactones are carotenoid-derived and trigger germination of parasitic plant seeds (for example striga from which they gained their name) and stimulate symbiotic mycorrhizal fungi. Strigolactones contain a labile ether bond that is easily hydrolysed in the rhizosphere meaning that there is a large concentration gradient between areas near the root and those further away. Constituent of the root of Gossypium hirsutum (cotton)

Olivacine

C17H14N2 (246.1157)

D000970 - Antineoplastic Agents > D000972 - Antineoplastic Agents, Phytogenic > D004611 - Ellipticines

Multistatin

C20H22O6 (358.1416)

alpha-Cedrene

C15H24 (204.1878)

Alpha-cedrene, also known as (-)-α-cedrene or beta-cedrene, is a member of the class of compounds known as cedrane and isocedrane sesquiterpenoids. Cedrane and isocedrane sesquiterpenoids are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. Thus, alpha-cedrene is considered to be an isoprenoid lipid molecule. Alpha-cedrene is a sweet, cedar, and fresh tasting compound and can be found in a number of food items such as tarragon, peppermint, wild celery, and common sage, which makes alpha-cedrene a potential biomarker for the consumption of these food products. Alpha-cedrene can be found primarily in urine. alpha-Cedrene alpha-Cedrene is one of the two isomers of cedrene. Cedrene is a sesquiterpene found in the essential oil of cedar. There are two isomers of cedrene, (-)-alpha-cedrene and (+)-beta-cedrene, which differ in the position of a double bond (Wikipedia) (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1]. (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1]. (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1]. (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1].

Agathisflavone

C30H18O10 (538.09)

A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-6 and C-8 of the two chromene rings.

Nagilactone C

C19H22O7 (362.1365)

Nagilactone is a natural product found in Podocarpus hallii, Afrocarpus gracilior

Hypolaetin

C15H10O7 (302.0427)

A pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8.

Psorospermin

C19H16O6 (340.0947)

An organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by a hydroxy group at position 10, a methoxy group at position 5 nad a 2-methyloxiran-2-yl group at position 2.

Isoscutellarein

C15H10O6 (286.0477)

Pachypodol

C18H16O7 (344.0896)

Pachypodol is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3 are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It is functionally related to a quercetin. Pachypodol is a natural product found in Larrea cuneifolia, Macaranga triloba, and other organisms with data available. A trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3 are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. Pachypodol exerts antioxidant and cytoprotective effects in HepG2 cells[1].Pachypodol inhibits the growth of CaCo 2 colon cancer cell line in vitro(IC50 = 185.6 mM)[2]. Pachypodol exerts antioxidant and cytoprotective effects in HepG2 cells[1].Pachypodol inhibits the growth of CaCo 2 colon cancer cell line in vitro(IC50 = 185.6 mM)[2].

chlorophorin

C24H28O4 (380.1987)

Otonecine

C9H15NO3 (185.1052)

Acronine

C20H19NO3 (321.1365)

C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product An alkaloid antineoplastic agent isolated from Acronychia baueri. D000970 - Antineoplastic Agents C1907 - Drug, Natural Product Same as: D02378

3,3',4,4'-Tetrachlorobiphenyl

C12H6Cl4 (289.9224)

D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

1,2,3,4-Tetrachlorodibenzo-P-dioxin

C12H4Cl4O2 (319.8965)

D009676 - Noxae > D013723 - Teratogens > D000072317 - Polychlorinated Dibenzodioxins

1,3,6,8-TCDD

C12H4Cl4O2 (319.8965)

D009676 - Noxae > D013723 - Teratogens > D000072317 - Polychlorinated Dibenzodioxins

Cefpirome

C22H22N6O5S2 (514.1093)

Cefpirome is a fourth-generation cephalosporin. Trade names include Cefrom, Keiten, Broact, Cefir. Cefpirome is considered highly active against Gram-negative bacteria, including Pseudomonas aeruginosa, and Gram-positive bacteria. It is marketed under the brand name of CEFROM by sanofi aventis group india. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DE - Fourth-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic Same as: D07649

Azidopine

C27H26F3N5O5 (557.1886)

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

Calpain Inhibitor I

C20H37N3O4 (383.2784)

D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015853 - Cysteine Proteinase Inhibitors D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D007976 - Leupeptins

Lucanthone

C20H24N2OS (340.1609)

Lucanthone is only found in individuals that have used or taken this drug. It is one of the schistosomicides, it has been replaced largely by hycanthone and more recently praziquantel. (From Martindale The Extrapharmacopoeia, 30th ed., p46). It is currently being tested as a radiation sensitizer.Recent data suggests that lucanthone inhibits post-radiation DNA repair in tumor cells. The ability of lucanthone to inhibit AP endonuclease and topoisomerase II probably account for the specific DNA repair inhibition in irradiated cells. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent

Foscan

C44H32N4O4 (680.2423)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XD - Sensitizers used in photodynamic/radiation therapy D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000970 - Antineoplastic Agents C1420 - Photosensitizing Agent D003879 - Dermatologic Agents Same as: D06066

SB 206553

C17H16N4O (292.1324)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants

Salmefamol

C19H25NO4 (331.1783)

C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist

10-Deoxymethymycin

C25H43NO6 (453.309)

A macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide.

Everninomycin

C70H97Cl2NO38 (1629.5065)

3-Amino-2,3-dihydrobenzoic acid

C7H9NO2 (139.0633)

D004791 - Enzyme Inhibitors

stigmatellin

C30H42O7 (514.293)

A member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents

3-Buten-1-amine

C4H9N (71.0735)

Isopentyl acetate

C7H14O2 (130.0994)

Isopentyl acetate, also known as isoamyl acetate or amylacetic ester, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Isopentyl acetate is an ester formed from isoamyl alcohol and acetic acid. It is a colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. Isopentyl acetate has a sweet, fruity banana odor and similar sweet, fruity banana taste. Isopentyl acetate is used to confer banana flavor in foods. Isopentyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Outside of the human body, Isopentyl acetate is found, on average, in the highest concentration within a few different foods, such as red wines, white wines, and beers. Isopentyl acetate has also been detected, but not quantified in, several different foods, such as blackberries (Rubus), figs (Ficus carica), red teas, bananas (Musa acuminata), and black elderberries (Sambucus nigra). This could make isopentyl acetate a potential biomarker for the consumption of these foods. Isopentyl acetate occurs naturally in the banana plant and it is also produced synthetically. Based on a literature review a significant number of articles have been published on Isopentyl acetate. Pure isopentyl acetate, or mixtures of isopentyl acetate, amyl acetate, and other flavors may be referred to as banana oil. Because of its intense, pleasant odor and its low toxicity, isopentyl acetate is used to test the effectiveness of respirators or gas masks. Isopentyl acetate is released by a honey bees sting where it serves as a pheromone beacon to attract other bees and provoke them to sting. Present in many fruit aromas, especies banana. It is used in banana flavouring

Eryped

C43H75NO16 (861.5086)

D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic D005765 - Gastrointestinal Agents Same as: D01361 Erythromycin Ethylsuccinate is an antibiotic useful for the treatment of a number of bacterial infections, has an antimicrobial spectrum similar to or slightly wider than that of penicillin. Erythromycin Ethylsuccinate has antiviral activity against HIV-1.

ST 25:5;O8

C25H34O8 (462.2254)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000893 - Anti-Inflammatory Agents Same as: D01442 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

nemonapride

C21H26ClN3O2 (387.1713)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Same as: D01468

Lynestrenol

C20H28O (284.214)

G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03A - Hormonal contraceptives for systemic use > G03AC - Progestogens G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03D - Progestogens > G03DC - Estren derivatives C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents Same as: D01580

carmofur

C11H16FN3O3 (257.1176)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D000970 - Antineoplastic Agents Same as: D01784 Carmofur (HCFU) is a rat recombinant acid ceramidase inhibitor with an IC50 of 29 nM. Carmofur is also a protease inhibitor of SARS-CoV-2 main protease (Mpro), fatty acid amide hydrolase (FAAH) and N-acylethanolamine acid amidase (NAAA). Carmofur has anti-cancer, anti-inflammatory and anti-virus activities, and can be used for the study of COVID-19 and acute lung injury (ALI)[1][2][3].

m-Chlorophenylbiguanide

C8H10ClN5 (211.0625)

D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D007004 - Hypoglycemic Agents > D001645 - Biguanides

Ampalex

C14H15N3O (241.1215)

CX516 (BDP 12) is an ampakine and acts as an AMPA receptor positive allosteric modulator for the research of Alzheimer's disease, schizophrenia and mild cognitive impairment (MCI)[1].

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

tetrapentylammonium

C20H44N+ (298.3474)

Selachyl alcohol

C21H42O3 (342.3134)

Dicofol

C14H9Cl5O (367.9096)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

Heptachlor exo-epoxide

C10H5Cl7O (385.816)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

1,2-Dimethylnaphthalene

C12H12 (156.0939)

Fenobucarb

C12H17NO2 (207.1259)

C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

Tetramethylscutellarein

C19H18O6 (342.1103)

Tetramethylscutellarein, also known as 4,5,6,7-tetramethoxyflavone or 5-methoxysalvigenin, belongs to the class of organic compounds known as 7-O-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, tetramethylscutellarein is considered to be a flavonoid lipid molecule. Tetramethylscutellarein is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, tetramethylscutellarein is found, on average, in the highest concentration within sweet oranges. Tetramethylscutellarein has also been detected, but not quantified, in herbs, spices, tea. This could make tetramethylscutellarein a potential biomarker for the consumption of these foods. Tetramethylscutellarein is isolated from Salvia officinalis (sage) leaves. Isolated from Salvia officinalis (sage) leaves. Tetramethylscutellarein is found in tea, sweet orange, and herbs and spices. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) is a bioactive component of Siam weed extract. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) exhibits anti-inflammatory activity through NF-κB pathway[1]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) modulats of bacterial agent resistance via efflux pump inhibition[2]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) can enhance blood coagulation[3]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) is a bioactive component of Siam weed extract. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) exhibits anti-inflammatory activity through NF-κB pathway[1]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) modulats of bacterial agent resistance via efflux pump inhibition[2]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) can enhance blood coagulation[3].

RifamycinS

C37H45NO12 (695.2942)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D012294 - Rifamycins Rifamycin S, a quinone, is an antibiotic against Gram-positive bacteria (including MRSA). Rifamycin S is the oxidized forms of a reversible oxidation-reduction system involving two electrons. Rifamycin S generates reactive oxygen species (ROS) and inhibits microsomal lipid peroxidation. Rifamycin S can be used for tuberculosis and leprosy[1][2][3].

Aminohydroquinone

C6H7NO2 (125.0477)

ICI 164384

C34H55NO3 (525.4182)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

coelenterazine

C26H21N3O3 (423.1583)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents

1-Pyrroline

C4H7N (69.0578)

Pyrrolines, also known under the name dihydropyrroles, are three different heterocyclic organic chemical compounds which differ in the position of the double bond. Pyrrolines are formally derived from the aromate pyrrole by hydrogenation. 1-Pyrroline is a cyclic imine while 2-pyrroline and 3-pyrroline are cyclic amines. Present in clam and squid. Flavouring agent for fish products and other foods. 3,4-Dihydro-2H-pyrrole is found in many foods, some of which are garden onion (variety), breadnut tree seed, chinese bayberry, and kiwi.

Mirosamicin

C37H61NO13 (727.4143)

C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic

Thiocoraline

C48H56N10O12S6 (1156.2403)

Cis-stilbene oxide

C14H12O (196.0888)

Cis-stilbene oxide is part of the Bile secretion pathway. It is a substrate for: Epoxide hydrolase 1.

Benzeneacetonitrile

C8H7N (117.0578)

Isolated from oil of garden cress (Lepidium sativum) and other plant oils. Benzeneacetonitrile is found in many foods, some of which are peppermint, garden tomato (variety), papaya, and kohlrabi. Benzeneacetonitrile is found in garden cress. Benzeneacetonitrile is isolated from oil of garden cress (Lepidium sativum) and other plant oils.

Cervonyl coenzyme A

C43H66N7O17P3S (1077.3449)

This compound belongs to the family of Acyl CoAs. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond.

Endoxifen

C25H27NO2 (373.2042)

Endoxifen (EDX) is a key active metabolite of tamoxifen (TAM) with higher affinity and specificity to estrogen receptors that also inhibits aromatase activity. (PMID: 23274567) Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen. In other tissues such as the endometrium, it behaves as an agonist, and thus may be characterized as a mixed agonist/antagonist. Tamoxifen is the usual endocrine therapy for hormone receptor-positive breast cancer in pre-menopausal women, and is also a standard in post-menopausal women although aromatase inhibitors are also frequently used in that setting. (Wikipedia) The pharmacological activity of Tamoxifen is dependent on its conversion to its active metabolite, endoxifen, by CYP2D6. (PMID: 23711794) Tamoxifen is a largely inactive pro-drug, requiring metabolism into its most important metabolite endoxifen. Since the cytochrome P450 (CYP) 2D6 enzyme is primarily involved in this metabolism, genetic polymorphisms of this enzyme, but also drug-induced CYP2D6 inhibition can result in considerably reduced endoxifen formation and as a consequence may affect the efficacy of tamoxifen treatment. (PMID: 23760858)

6-Mercaptopurine ribonucleoside triphosphate

C10H15N4O13P3S (523.9569)

6-Mercaptopurine ribonucleoside triphosphate is a metabolite of mercaptopurine. Mercaptopurine (also called 6-mercaptopurine, 6-MP or its brand name Purinethol) is an immunosuppressive drug. It is a thiopurine. (Wikipedia)

2-ene-Valproic acid

C8H14O2 (142.0994)

2-ene-Valproic acid is only found in individuals that have used or taken Valproic Acid.2-ene-Valproic acid is a metabolite of Valproic Acid. 2-ene-valproic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain. D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D009676 - Noxae > D013723 - Teratogens

Bombykol

C16H30O (238.2297)

Bombykol, the first insect sex pheromone, is identified as the female-produced sex attractant of the silkworm moth Bombyx mori[1][2][3].

Mertensene

C10H14BrCl3 (317.9344)

manoalide

C25H36O5 (416.2563)

A sesterterpenoid isolated from the marine sponge Luffariella variabilis and which has been shown to exhibit inhibitory activity towards phospholipase A2. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents

Cimigenol

C30H48O5 (488.3502)

Cimigenol is a triterpenoid. It derives from a hydride of a cycloartane. Cimigenol is a natural product found in Actaea pachypoda, Actaea dahurica, and other organisms with data available. See also: Black Cohosh (part of).

N-Acetylphinothricin

C7H14NO5P (223.061)

Cytarabine

C9H13N3O5 (243.0855)

Cytarabine, or cytosine arabinoside, a pyrimidine nucleoside analog, is found in mushrooms. Cytarabine is isolated from the mushroom Xerocomus nigromaculatus of unknown palatability. Cytarabine is an antineoplastic anti-metabolite used in the treatment of several forms of leukemia including acute myelogenous leukemia and meningeal leukemia. Cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. Its actions are specific for the S phase of the cell cycle to stop normal cell development and division. Cytarabine is metabolized intracellularly into its active triphosphate form (cytosine arabinoside triphosphate). This metabolite then damages DNA by multiple mechanisms, including the inhibition of alpha-DNA polymerase, inhibition of DNA repair through an effect on beta-DNA polymerase, and incorporation into DNA. The latter mechanism is probably the most important. Cytotoxicity is highly specific for the S phase of the cell cycle. Cytarabine is a chemotherapy agent used mainly in the treatment of hematological malignancies such as acute myeloid leukemia (AML) and non-Hodgkin lymphoma. It is also known as ara C. Cytosine arabinoside is an antimetabolic agent with the chemical name of 1 -arabinofuranosylcytosine. Its mode of action is due to its rapid conversion into cytosine arabinoside triphosphate, which damages DNA when the cell cycle holds in the S phase (synthesis of DNA). Rapidly dividing cells, which require DNA replication for mitosis, are therefore most affected. Cytosine arabinoside also inhibits both DNA and RNA polymerases and nucleotide reductase enzymes needed for DNA synthesis L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D009676 - Noxae > D000963 - Antimetabolites COVID info from COVID-19 Disease Map D000970 - Antineoplastic Agents KEIO_ID C119; [MS2] KO008896 KEIO_ID C119 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Cytarabine, a nucleoside analog, causes S phase cell cycle arrest and inhibits DNA polymerase. Cytarabine inhibits DNA synthesis with an IC50 of 16 nM. Cytarabine has antiviral effects against HSV. Cytarabine shows anti-orthopoxvirus activity. Cytarabine, a nucleoside analog, causes S phase cell cycle arrest and inhibits DNA polymerase. Cytarabine inhibits DNA synthesis with an IC50 of 16 nM. Cytarabine has antiviral effects against HSV. Cytarabine shows anti-orthopoxvirus activity.

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

Luteolin

C21H18O12 (462.0798)

Luteolin 7-O-beta-D-glucosiduronic acid is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a trihydroxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-beta-D-glucosiduronate and a luteolin 7-O-beta-D-glucosiduronate(2-). Luteolin 7-glucuronide is a natural product found in Galeopsis tetrahit, Galeopsis ladanum, and other organisms with data available. A luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position. Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively. Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively.

6-Hydroxymelatonin

C13H16N2O3 (248.1161)

6-Hydroxymelatonin, also known as lopac-H-0627, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. 6-Hydroxymelatonin is considered to be a practically insoluble (in water) and relatively neutral molecule. 6-Hydroxymelatonin has been found in human liver and kidney tissues, and has also been detected in multiple biofluids, such as urine and blood. Within the cell, 6-hydroxymelatonin is primarily located in the cytoplasm. 6-Hydroxymelatonin is the main primary metabolite that can be biosynthesized from melatonin through its interaction with the enzyme cytochrome P450 (CYP) 1A2 (PMID: 11452239). In humans, 6-hydroxymelatonin is involved in the tryptophan metabolism pathway. Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239) [HMDB]. 6-Hydroxymelatonin is found in many foods, some of which are garden onion, millet, peppermint, and apricot. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents 6-Hydroxymelatonin is a primary metabolic of Melatonin, which is metabolized by cytochrome P450 (CYP) 1A2.

Cinnamyl alcohol

C9H10O (134.0732)

Flavouring ingredient. Cinnamyl alcohol is found in many foods, some of which are papaya, kumquat, german camomile, and common mushroom. Cinnamyl alcohol is found in anise. Cinnamyl alcohol is a flavouring ingredien Cinnamyl Alcohol is an active component from chestnut flower, inhibits increased PPARγ expression, with anti-obesity activity[1]. Cinnamyl Alcohol is an active component from chestnut flower, inhibits increased PPARγ expression, with anti-obesity activity[1].

20-Hydroxy-leukotriene B4

C20H32O5 (352.225)

20-hydroxy- Leukotriene B4 (20-OH-LTB4) is an omega-hydroxylated metabolite of leukotriene B4 in human neutrophils. Elevated urinary concentrations of 20-OH-LTB4 and LTB4 are found in patients with Sjogren-Larsson syndrome (SLS, OMIM 270220), an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH), which as an essential role in LTB4 metabolism. Preterm birth seems to be one of the features of the syndrome. The reason for the preterm birth is unclear. It is hypothesized that it relates to the defective LTB4 degradation in SLS. The pathological urinary excretion of LTB4 and 20-OH-LTB4 is a biochemical marker for SLS. Surprisingly, 20-OH-LTB4 concentrations are normal in CSF. Leukotriene B4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. Other specific pathways of leukotriene metabolism include the 12-hydroxydehydrogenase/ 15-oxo-prostaglandin-13-reductase that form a series of conjugated diene metabolites that have been observed to be excreted into human urine. Metabolism of LTC4 occurs by sequential peptide cleavage reactions involving a gamma-glutamyl transpeptidase that forms LTD4 (leukotriene D4) and a membrane-bound dipeptidase that converts LTD4 into LTE4 (leukotriene E4) before w-oxidation. These metabolic transformations of the primary leukotrienes are critical for termination of their biological activity, and defects in expression of participating enzymes may be involved in specific genetic disease. (PMID: 12709426, 9799565, 11408337, 17623009). 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, 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. 20-hydroxy- Leukotriene B4 (20-OH-LTB4) is an omega-hydroxylated metabolite of leukotriene B4 in human neutrophils. Elevated urinary concentrations of 20-OH-LTB4 and LTB4 are found in patients with Sjogren-Larsson syndrome (SLS, OMIM 270220), an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH), which as an essential role in LTB4 metabolism. Preterm birth seems to be one of the features of the syndrome. The reason for the preterm birth is unclear. It is hypothesized that it relates to the defective LTB4 degradation in SLS. The pathological urinary excretion of LTB4 and 20-OH-LTB4 is a biochemical marker for SLS. Surprisingly, 20-OH-LTB4 concentrations are normal in CSF. Leukotriene B4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. Other specific pathways of leukotriene metabolism include the 12-hydroxydehydrogenase/ 15-oxo-prostaglandin-13-reductase that form a series of conjugated diene metabolites that have been observed to be excreted into human urine. Metabolism of LTC4 occurs by sequential peptide cleavage reactions involving a gamma-glutamyl transpeptidase that forms LTD4 (leukotriene D4) and a membrane-bound dipeptidase that converts LTD4 into LTE4 (leukotriene E4) before w-oxidation. These metabolic transformations of the primary leukotrienes are critical for termination of their biological activity, and defects in expression of participating enzymes may be involved in specific genetic disease. (PMID: 12709426, 9799565, 11408337, 17623009)

Luteolin 7-glucuronide

C21H18O12 (462.0798)

Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively. Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively.

epsilon-Tocopherol

C28H42O2 (410.3185)

Isolated from wheat bran oil. epsilon-Tocopherol is found in many foods, some of which are rye, coconut, rosemary, and fennel. epsilon-Tocopherol is found in american cranberry. epsilon-Tocopherol is isolated from wheat bran oi

Luteolin 7-galactoside

C21H20O11 (448.1006)

Luteolin 7-galactoside is found in fruits. Luteolin 7-galactoside is isolated from Capsella bursa-pastoris (shepherds purse). Isolated from Capsella bursa-pastoris (shepherds purse). Luteolin 7-galactoside is found in herbs and spices and fruits.

[(1S,2R,3S,4S,6R,7R,14R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate

C22H34O5 (378.2406)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents Pleuromutilin (Drosophilin B) inhibits bacterial protein synthesis by binding to the 50S ribosomal subunit of bacteria.

Bufogenin

C24H32O4 (384.23)

D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides D002317 - Cardiovascular Agents

Carmofur

C11H16FN3O3 (257.1176)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D000970 - Antineoplastic Agents Carmofur (HCFU) is a rat recombinant acid ceramidase inhibitor with an IC50 of 29 nM. Carmofur is also a protease inhibitor of SARS-CoV-2 main protease (Mpro), fatty acid amide hydrolase (FAAH) and N-acylethanolamine acid amidase (NAAA). Carmofur has anti-cancer, anti-inflammatory and anti-virus activities, and can be used for the study of COVID-19 and acute lung injury (ALI)[1][2][3].

Cholestan-3-one

C27H46O (386.3548)

Coelenterazine

C26H21N3O3 (423.1583)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents

Epi-Lipoxin A4

C20H32O5 (352.225)

Fenpyroximate

C24H27N3O4 (421.2001)

levomedetomidine

C13H16N2 (200.1313)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives 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 > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics Medetomidine is an orally active α2-adrenoceptor agonist (Ki: 1.08 nM). Medetomidine has sedative and analgesic effects. Medetomidine can cause peripheral vasoconstriction through the activation of α2 adrenoceptors on blood vessels[1][2][3][4].

Rifamycins

C37H45NO12 (695.2942)

Stilbene oxide

C14H12O (196.0888)

Cedarwood oil terpenes

C15H24 (204.1878)

It is used as a food additive . (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1]. (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1]. (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1]. (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1].

Scutellarein

C15H10O6 (286.0477)

Scutellarein is flavone substituted with hydroxy groups at C-4, -5, -6 and -7. It has a role as a metabolite. It is functionally related to an apigenin. It is a conjugate acid of a scutellarein(1-). Scutellarein is a natural product found in Scoparia dulcis, Artemisia douglasiana, and other organisms with data available. Flavone substituted with hydroxy groups at C-4, -5, -6 and -7. Scutellarein, also known as 6-hydroxyapigenin or 4,5,6,7-tetrahydroxyflavanone, is a member of the class of compounds known as flavones. Flavones are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Thus, scutellarein is considered to be a flavonoid lipid molecule. Scutellarein is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Scutellarein can be synthesized from apigenin. Scutellarein is also a parent compound for other transformation products, including but not limited to, scutellarin, 4,6-dihydroxy-5,7-dimethoxyflavone, and 6-hydroxy-4,5,7-trimethoxyflavone. Scutellarein is a bitter tasting compound found in mexican oregano and sweet orange, which makes scutellarein a potential biomarker for the consumption of these food products. Scutellarein is a flavone that can be found in Scutellaria lateriflora and other members of the genus Scutellaria, as well as the fern Asplenium belangeri . Scutellarein is a natural flavonoid compound with anti-inflammatory effects. Scutellarein is a natural flavonoid compound with anti-inflammatory effects.

4-Methoxybenzaldehyde

C8H8O2 (136.0524)

4-Methoxybenzaldehyde, also known as 4-anisaldehyde or p-formylanisole, belongs to the class of organic compounds known as benzoyl derivatives, with the chemical formula CH3OC6H4CHO. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Anisaldehyde is prepared commercially by oxidation of 4-methoxytoluene (p-cresyl methyl ether) using manganese dioxide to convert a methyl group to the aldehyde group. 4-Methoxybenzaldehyde is a sweet, almond, and anise tasting compound. 4-Methoxybenzaldehyde can be found, on average, in the highest concentration within a few different foods, such as cumins, star anises, and fennels. 4-Methoxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cornmints, anises, herbs and spices, tarragons, and tea. The related ortho isomer has a scent of licorice. It is a colorless liquid with a strong aroma. A solution of para-anisaldehyde in acid and ethanol is a useful stain in thin layer chromatography. Different chemical compounds on the plate can give different colors, allowing easy distinction. It is used as an intermediate in the synthesis of other compounds important in pharmaceuticals and perfumery. P-methoxybenzaldehyde is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite. 4-Methoxybenzaldehyde is a natural product found in Vanilla pompona, Solidago odora, and other organisms with data available. See also: Anise Oil (part of). Found in anise oil, fennel and vanilla. Flavouring ingredient 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1]. 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1].

Benzyl cyanide

C8H7N (117.0578)

A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group.

Butylbenzene

C10H14 (134.1095)

N-Methylserotonin

C11H14N2O (190.1106)

A member of the class of tryptamines that is serotonin in which one of the hydrogens attached to the primary amino group is replaced by a methyl group. 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

Isoscutellarein

C15H10O6 (286.0477)

A tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8.

Prunetin

C16H12O5 (284.0685)

Prunetin, an O-methylated isoflavone, possesses anti-inflammatory activity. Prunetin is a potent human aldehyde dehydrogenases inhibitor[1][2]. Prunetin, an O-methylated isoflavone, possesses anti-inflammatory activity. Prunetin is a potent human aldehyde dehydrogenases inhibitor[1][2]. Prunetin, an O-methylated isoflavone, possesses anti-inflammatory activity. Prunetin is a potent human aldehyde dehydrogenases inhibitor[1][2].

DL-Cycloserine

C3H6N2O2 (102.0429)

Gamma-tocopherol/beta-tocopherol

C28H48O2 (416.3654)

beta-Tocopherol is an antioxidant which is synthesized by photosynthetic organisms and plays an important role in human and animal nutrition. beta-Tocopherols can be oxidized in dry CH2Cl2 or CH3CN by one electron to form cation radicals that deprotonate to form the neutral phenoxyl radicals, which are then immediately further oxidized by one electron to the phenoxonium cations (an ECE electrochemical mechanism, where E signifies an electron transfer and C represents a chemical step, with the electrochemical mechanism having been determined by in situ spectroscopic analysis). The phenoxonium cation of beta-tocopherol is stable for several minutes (PMID: 16771430). beta-Tocopherol has been identified in the human placenta (PMID: 32033212). Beta-tocopherol is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has a role as a plant metabolite and a food component. It is a vitamin E and a tocopherol. beta-Tocopherol is a natural product found in Trachycarpus fortunei, Crataegus monogyna, and other organisms with data available. A natural tocopherol with less antioxidant activity than alpha-tocopherol. It exhibits antioxidant activity by virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus. As in GAMMA-TOCOPHEROL, it also has three methyl groups on the 6-chromanol nucleus but at different sites. A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. (rel)-β-Tocopherol is a relative configuration of β-Tocopherol.(±)-β-Tocopherol is a lipid-soluble form of vitamin E with antioxidant activity. β-Tocopherol can inhibit tyrosinase activity and melanin synthesis. β-Tocopherol also can prevent the inhibition of cell growth and of PKC activity caused by d-alpha-tocopherol[1]. β-Tocopherol is an analogue of vitamin E, exhibits antioxidant properties. β-Tocopherol can inhibit tyrosinase activity and melanin synthesis. β-Tocopherol also can prevent the inhibition of cell growth and of PKC activity caused by d-alpha-tocopherol[1][2][3]. β-Tocopherol is an analogue of vitamin E, exhibits antioxidant properties. β-Tocopherol can inhibit tyrosinase activity and melanin synthesis. β-Tocopherol also can prevent the inhibition of cell growth and of PKC activity caused by d-alpha-tocopherol[1][2][3].

alpha-Cedrene

C15H24 (204.1878)

Alpha-cedrene, also known as (-)-α-cedrene or beta-cedrene, is a member of the class of compounds known as cedrane and isocedrane sesquiterpenoids. Cedrane and isocedrane sesquiterpenoids are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. Thus, alpha-cedrene is considered to be an isoprenoid lipid molecule. Alpha-cedrene is a sweet, cedar, and fresh tasting compound and can be found in a number of food items such as tarragon, peppermint, wild celery, and common sage, which makes alpha-cedrene a potential biomarker for the consumption of these food products. Alpha-cedrene can be found primarily in urine. Cedr-8-ene is a sesquiterpene that is cedrane which has a double bond between positions 8 and 9. It has a role as a human urinary metabolite and a volatile oil component. It is a sesquiterpene, a bridged compound, a polycyclic olefin and a carbotricyclic compound. It derives from a hydride of a cedrane. alpha-Cedrene is a natural product found in Aloysia gratissima, Widdringtonia whytei, and other organisms with data available. alpha-Cedrene alpha-Cedrene is one of the two isomers of cedrene. Cedrene is a sesquiterpene found in the essential oil of cedar. There are two isomers of cedrene, (-)-alpha-cedrene and (+)-beta-cedrene, which differ in the position of a double bond (Wikipedia) A sesquiterpene that is cedrane which has a double bond between positions 8 and 9. (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1]. (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1]. (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1]. (-)-Cedrene (α-cedrene) is a sesquiterpene constituent of cedarwood oils, with anti-leukemic, antimicrobial and anti-obesity activities[1].

Fusarindin

C14H10O5 (258.0528)

Norlichexanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus. It has a role as an antimalarial and a fungal metabolite. It is a member of xanthones and a polyphenol. It is a conjugate acid of a norlichexanthone(1-). Norlichexanthone is a natural product found in Arthrinium, Wardomyces anomalus, and other organisms with data available. A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus.

Tetramethylscutellarein

C19H18O6 (342.1103)

Tetramethylscutellarein, also known as 4,5,6,7-tetramethoxyflavone or 5-methoxysalvigenin, belongs to the class of organic compounds known as 7-O-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, tetramethylscutellarein is considered to be a flavonoid lipid molecule. Tetramethylscutellarein is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, tetramethylscutellarein is found, on average, in the highest concentration within sweet oranges. Tetramethylscutellarein has also been detected, but not quantified, in herbs, spices, tea. This could make tetramethylscutellarein a potential biomarker for the consumption of these foods. Tetramethylscutellarein is isolated from Salvia officinalis (sage) leaves. 4,5,6,7-tetramethoxyflavone is a tetramethoxyflavone that is the tetra-O-methyl derivative of scutellarein. It has a role as an antimutagen and a plant metabolite. It is functionally related to a scutellarein. 4,5,6,7-Tetramethoxyflavone is a natural product found in Ageratina altissima, Chromolaena odorata, and other organisms with data available. See also: Tangerine peel (part of); Citrus aurantium fruit rind (part of). Isolated from Salvia officinalis (sage) leaves. Tetramethylscutellarein is found in tea, sweet orange, and herbs and spices. A tetramethoxyflavone that is the tetra-O-methyl derivative of scutellarein. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) is a bioactive component of Siam weed extract. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) exhibits anti-inflammatory activity through NF-κB pathway[1]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) modulats of bacterial agent resistance via efflux pump inhibition[2]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) can enhance blood coagulation[3]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) is a bioactive component of Siam weed extract. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) exhibits anti-inflammatory activity through NF-κB pathway[1]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) modulats of bacterial agent resistance via efflux pump inhibition[2]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) can enhance blood coagulation[3].

4-Methoxybenzaldehyde

C8H8O2 (136.0524)

4-Methoxybenzaldehyde, also known as 4-anisaldehyde or p-formylanisole, belongs to the class of organic compounds known as benzoyl derivatives, with the chemical formula CH3OC6H4CHO. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Anisaldehyde is prepared commercially by oxidation of 4-methoxytoluene (p-cresyl methyl ether) using manganese dioxide to convert a methyl group to the aldehyde group. 4-Methoxybenzaldehyde is a sweet, almond, and anise tasting compound. 4-Methoxybenzaldehyde can be found, on average, in the highest concentration within a few different foods, such as cumins, star anises, and fennels. 4-Methoxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cornmints, anises, herbs and spices, tarragons, and tea. The related ortho isomer has a scent of licorice. It is a colorless liquid with a strong aroma. A solution of para-anisaldehyde in acid and ethanol is a useful stain in thin layer chromatography. Different chemical compounds on the plate can give different colors, allowing easy distinction. It is used as an intermediate in the synthesis of other compounds important in pharmaceuticals and perfumery. P-methoxybenzaldehyde is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite. 4-Methoxybenzaldehyde is a natural product found in Vanilla pompona, Solidago odora, and other organisms with data available. See also: Anise Oil (part of). Found in anise oil, fennel and vanilla. Flavouring ingredient 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1]. 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1].

fenthion

C10H15O3PS2 (278.02)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 3155 CONFIDENCE standard compound; INTERNAL_ID 8480

5-Oxoete

C20H30O3 (318.2195)

An oxoicosatetraenoic acid having a 5-oxo group; and (6E)-, (8Z), (11Z)- and (14Z)-double bonds.

LTB4_20-hydroxy

C20H32O5 (352.225)

The 20-hydroxy derivative of leukotriene B4.

Trinexapac-ethyl

C13H16O5 (252.0998)

CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4596; ORIGINAL_PRECURSOR_SCAN_NO 4593 CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4433; ORIGINAL_PRECURSOR_SCAN_NO 4431 CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4395; ORIGINAL_PRECURSOR_SCAN_NO 4390 CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4078; ORIGINAL_PRECURSOR_SCAN_NO 4076 CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4447; ORIGINAL_PRECURSOR_SCAN_NO 4445 CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4226; ORIGINAL_PRECURSOR_SCAN_NO 4224 CONFIDENCE standard compound; EAWAG_UCHEM_ID 151

Terbutylazine

C9H16ClN5 (229.1094)

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

Fipronil

C12H4Cl2F6N4OS (435.9387)

D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 2666 EAWAG_UCHEM_ID 2666; CONFIDENCE standard compound Fipronil is a broad-spectrum insecticide effective against Lepidoptera species as well as thrips, locusts, ants, cockroaches, fleas and ticks. Fipronil selectively inhibits GABA receptor with IC50s of 30 nM and 1600 nM for cockroach and rat GABA receptors, respectively. Glutamate-gated chloride channels (GluCls), which are present in cockroaches but not in mammals, are sensitive to the blocking effect of Fipronil. Fipronil also induces apoptosis in HepG2 cells and promotes the expression of CYP1A1 and CYP3A4 mRNA in human hepatocytes[1][2].

Diethyltoluamide

C12H17NO (191.131)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010575 - Pesticides > D007302 - Insect Repellents D020011 - Protective Agents D016573 - Agrochemicals Same as: D02379 CONFIDENCE Reference Standard (Level 1)

Thioinosinic acid

C10H13N4O7PS (364.0243)

[Raw Data] CB244_Thioinosinic-acid_pos_50eV_CB000084.txt [Raw Data] CB244_Thioinosinic-acid_pos_40eV_CB000084.txt [Raw Data] CB244_Thioinosinic-acid_pos_30eV_CB000084.txt [Raw Data] CB244_Thioinosinic-acid_pos_20eV_CB000084.txt [Raw Data] CB244_Thioinosinic-acid_pos_10eV_CB000084.txt

3-Indolecarboxylic acid

C9H7NO2 (161.0477)

An indole-3-carboxylic acid carrying a carboxy group at position 3. Acquisition and generation of the data is financially supported in part by CREST/JST. IPB_RECORD: 2301; CONFIDENCE confident structure Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2]. Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2].

Diphenoxylate

C30H32N2O2 (452.2464)

A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07D - Antipropulsives > A07DA - Antipropulsives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics C78276 - Agent Affecting Digestive System or Metabolism > C266 - Antidiarrheal Agent D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D005765 - Gastrointestinal Agents > D000930 - Antidiarrheals

Picrotoxinin

C15H16O6 (292.0947)

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

Deoxyadenosine monophosphate

C10H14N5O6P (331.0682)

COVID info from COVID-19 Disease Map 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 0.056 2′-Deoxyadenosine 5′-monophosphate, a nucleic acid AMP derivative, is a deoxyribonucleotide found in DNA. 2′-Deoxyadenosine 5′-monophosphate can be used to study adenosine-based interactions during DNA synthesis and DNA damage[1]. 2′-Deoxyadenosine 5′-monophosphate, a nucleic acid AMP derivative, is a deoxyribonucleotide found in DNA. 2′-Deoxyadenosine 5′-monophosphate can be used to study adenosine-based interactions during DNA synthesis and DNA damage[1].

alpha-Ergocryptine

C32H41N5O5 (575.3108)

Ergotaman bearing hydroxy, isopropyl, and 2-methylpropyl groups at the 12, 2 and 5 positions, respectively, and oxo groups at positions 3, 6, and 18. It is a natural ergot alkaloid. Ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists relative retention time with respect to 9-anthracene Carboxylic Acid is 1.085 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.083 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.081 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.080

Erythromycin Ethylsuccinate

C43H75NO16 (861.5086)

D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic D005765 - Gastrointestinal Agents Same as: D01361 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.195 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.192 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.193 Erythromycin Ethylsuccinate is an antibiotic useful for the treatment of a number of bacterial infections, has an antimicrobial spectrum similar to or slightly wider than that of penicillin. Erythromycin Ethylsuccinate has antiviral activity against HIV-1.

Hydrocortisone hemisuccinate

C25H34O8 (462.2254)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000893 - Anti-Inflammatory Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

prilocaine

C13H20N2O (220.1576)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BB - Amides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

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

Sparfloxacin

C19H22F2N4O3 (392.166)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors

N-Acetyl-DL-methionine

C7H13NO3S (191.0616)

N-Acetyl-DL-methionine is an endogenous metabolite.

Azelaic Acid

C9H16O4 (188.1049)

D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000970 - Antineoplastic Agents D003879 - Dermatologic Agents Annotation level-2 Azelaic acid is a nine-carbon dicarboxylic acid. Azelaic acid has antimicrobial activity against Propionibacterium acnes and Staphylococcus epidermidis through inhibition of microbial cellular prorein synthesis. Azelaic acid has hypopigmentation action resulting from its ability to scavenge free radicals[1][2]. Azelaic acid is a nine-carbon dicarboxylic acid. Azelaic acid has antimicrobial activity against Propionibacterium acnes and Staphylococcus epidermidis through inhibition of microbial cellular prorein synthesis. Azelaic acid has hypopigmentation action resulting from its ability to scavenge free radicals[1][2].

Fenazaquin

C20H22N2O (306.1732)

CONFIDENCE Reference Standard (Level 1); Source fenazaquin_30102013_12_HCD30_pos.txt

(all-E)-Antheraxanthin

C40H56O3 (584.4229)

An epoxycarotenol that is beta-carotene-3,3-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Window width for selecting the precursor ion was 3 Da.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

10-gingerol

C21H34O4 (350.2457)

10-Gingerol is a major pungent constituent in the ginger oleoresin from fresh rhizome, with anti-inflammatory, antioxidant and anti-proliferative activities. 10-Gingerol inhibits the proliferation of MDA-MB-231 tumor cell line with an IC50 of 12.1 μM[1][2]. 10-Gingerol is a major pungent constituent in the ginger oleoresin from fresh rhizome, with anti-inflammatory, antioxidant and anti-proliferative activities. 10-Gingerol inhibits the proliferation of MDA-MB-231 tumor cell line with an IC50 of 12.1 μM[1][2].

ergocryptine

C32H41N5O5 (575.3108)

D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists CONFIDENCE Claviceps purpurea sclerotia

Fenobucarb

C12H17NO2 (207.1259)

C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

LINURON

C9H10Cl2N2O2 (248.0119)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Metrifonate

C4H8Cl3O4P (255.9226)

P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BB - Organophosphorous compounds D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Prostaglandin B2

C20H30O4 (334.2144)

Inosine triphosphate

C10H15N4O14P3 (507.9798)

The inosine phosphate that has a triphosphate group at the 5-position. It is an intermediate in the metabolism of purine.

FAPy-adenine

C5H7N5O (153.0651)

FAPy-adenine is an oxidized DNA base. Fapy-adenine shows an increased trend levels in the Alzheimer's disease brain. Oxidized nucleosides are biochemical markers for tumors, aging, and neurodegenerative diseases[1][2][3].

phenylacetaldehyde

C8H8O (120.0575)

An aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

1,2-CYCLOHEXANEDIONE

C6H8O2 (112.0524)

1,2-Cyclohexanedione is an endogenous metabolite.

6-Methylmercaptopurine

C6H6N4S (166.0313)

clobenpropit

C14H17ClN4S (308.0862)

D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists

hydromorphone

C17H19NO3 (285.1365)

A morphinane alkaloid that is a hydrogenated ketone derivative of morphine. A semi-synthetic drug, it is a centrally acting pain medication of the opioid class. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AA - Natural opium alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

loxapine

C18H18ClN3O (327.1138)

N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AH - Diazepines, oxazepines, thiazepines and oxepines D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Loxapine is an orally active dopamine inhibitor, 5-HT receptor antagonist and also a dibenzoxazepine anti-psychotic agent[1][4].

Methohexital

C14H18N2O3 (262.1317)

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 C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate

trazodone

C19H22ClN5O (371.1513)

D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors 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 D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants D049990 - Membrane Transport Modulators Trazodone (AF-1161 free base) is a serotonin receptor antagonist and reuptake inhibitor. Trazodone can be used for the research of major depressive disorder. Trazodone also has potential for sleep disorder research[1].

Zaleplon

C17H15N5O (305.1277)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CF - Benzodiazepine related drugs D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic D002491 - Central Nervous System Agents > D000927 - Anticonvulsants

P-TOLUENESULFONIC ACID

C7H8O3S (172.0194)

Pentazocine

C19H27NO (285.2093)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AD - Benzomorphan derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D009292 - Narcotic Antagonists D002491 - Central Nervous System Agents > D000700 - Analgesics

7-Aminocephalosporanic acid

C10H12N2O5S (272.0467)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams

Isokaempferide

C16H12O6 (300.0634)

2,6-Dimethoxyquinone

C8H8O4 (168.0423)

2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1]. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1].

L-2,3-Diaminopropionic acid

C3H8N2O2 (104.0586)

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

mescaline

C11H17NO3 (211.1208)

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

3-Hydroxycinnamic acid

C9H8O3 (164.0473)

Annotation level-1 (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant.

5-HpETE

C20H32O4 (336.23)

A HPETE that consists of (6E,8Z,11Z,14Z)-icosatetraenoic acid in which the hydroperoxy group is located at position 5. An icosatetraenoic acid in which the double bonds are located at the 6-7, 8-9, 11-12, and 14-15 positions and have E, Z, Z, and Z geometry, respectively, and in which the pro-S hydrogen is substituted by a hydroperoxy group. CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001297.mzML; PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001297.mzML; PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001297.mzML; PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001297.mzML; PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001297.mzML; PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001297.mzML; PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

Sophoramine

C15H20N2O (244.1576)

Origin: Plant; SubCategory_DNP: Alkaloids derived from lysine, Quinolizidine alkaloids, Sophora alkaloid

4-Chloro-3-methylphenol

C7H7ClO (142.0185)

CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4527; ORIGINAL_PRECURSOR_SCAN_NO 4526 C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D016573 - Agrochemicals D010575 - Pesticides CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4489; ORIGINAL_PRECURSOR_SCAN_NO 4487 CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4509; ORIGINAL_PRECURSOR_SCAN_NO 4507 CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4544; ORIGINAL_PRECURSOR_SCAN_NO 4540 CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4535; ORIGINAL_PRECURSOR_SCAN_NO 4534

CDP-ethanolamine

C11H20N4O11P2 (446.0604)

A phosphoethanolamine consisting of ethanolamine having a cytidine 5-diphosphate moiety attached to the oxygen.

Aminomalonic acid

C3H5NO4 (119.0219)

An amino dicarboxylic acid that is malonic acid in which one of the methylene hydrogens has been replaced by an amino group. Aminomalonic acid is an amino endogenous metabolite, acts as a strong inhibitor of L-asparagine synthetase from Leukemia 5178Y/AR (Ki= 0.0023 M) and mouse pancreas (Ki= 0.0015 M) in vitro. Aminomalonic acid is a potential biomarker to discriminate between different stages of melanoma metastasis[1][2][3].

Cinnamyl alcohol

C9H10O (134.0732)

Cinnamyl Alcohol is an active component from chestnut flower, inhibits increased PPARγ expression, with anti-obesity activity[1]. Cinnamyl Alcohol is an active component from chestnut flower, inhibits increased PPARγ expression, with anti-obesity activity[1].

PROPICONAZOLE

C15H17Cl2N3O2 (341.0698)

C254 - Anti-Infective Agent > C514 - Antifungal Agent

TRIADIMEFON

C14H16ClN3O2 (293.0931)

D016573 - Agrochemicals D010575 - Pesticides

Levorphanol

C17H23NO (257.178)

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

Thiomedon

C7H13NO3S (191.0616)

N-Acetyl-DL-methionine is an endogenous metabolite.

Carbomethoxyaniline

C8H9NO2 (151.0633)

Prostaglandin E3

C20H30O5 (350.2093)

Leukotriene A4

C20H30O3 (318.2195)

A leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid.

AA-861

C21H26O3 (326.1882)

D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors C471 - Enzyme Inhibitor > C1322 - Lipooxygenase Inhibitor Docebenone (AA 861) is a potent, selective and orally active 5-LO (5-lipoxygenase) inhibitor.

CoA 20:4

C41H66N7O17P3S (1053.3449)

anthraniloyl-CoA

C28H41N8O17P3S (886.1523)

A member of the class of benzoyl-CoAs having 2-aminobenzoyl as the S-acyl group.

Glutaryl-CoA

C26H42N7O19P3S (881.1469)

An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid.

CoA 22:6

C43H66N7O17P3S (1077.3449)

An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism.

CAR 3:0

C10H19NO4 (217.1314)

D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D002316 - Cardiotonic Agents D000893 - Anti-Inflammatory Agents D002317 - Cardiovascular Agents D018501 - Antirheumatic Agents

ST 27:1;O

C27H46O (386.3548)

ST 21:2;O2

C21H32O2 (316.2402)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins 5a-Pregnane-3,20-dione is the endogenous progesterone metabolite.

Gibberellin A53

C20H28O5 (348.1937)

A C20-gibberellin, initially identified in Vicia faba, that is gibberellin A12 in which a hydroxy substituent is present at the 7alpha- position.

Coenzyme Q9

C54H82O4 (794.6213)

D020011 - Protective Agents > D000975 - Antioxidants Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2]. Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2].

Etonitazene

C22H28N4O3 (396.2161)

C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent

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].

1-[4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C10H14N2O5 (242.0903)

1-(2-Deoxy-β-D-threo-pentofuranosyl)thymine is a thymidine analog. Analogs of this series have insertional activity towards replicated DNA. They can be used to label cells and track DNA synthesis[1].

NITROSOBENZENE

C6H5NO (107.0371)

A nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene.

5-METHYL-1-(3-PYRIDYLCARBAMOYL)-1,2,3,5-TETRAHYDROPYRROLO [2,3-F]INDOLE

C17H16N4O (292.1324)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants

Stilbene oxide

C14H12O (196.0888)

Liquorice

C42H62O16 (822.4038)

2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C10H13N5O4 (267.0967)

1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

C10H13N5O4 (267.0967)

EDTA disodium salt

C10H14N2Na2O8 (336.0546)

D064449 - Sequestering Agents > D002614 - Chelating Agents > D065096 - Calcium Chelating Agents C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D000074385 - Food Ingredients > D005503 - Food Additives D006401 - Hematologic Agents > D000925 - Anticoagulants

Quinupristin

C53H67N9O10S (1021.4731)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D025361 - Streptogramins C254 - Anti-Infective Agent > C258 - Antibiotic Quinupristin is a streptogramin antibiotic. Quinupristin blocks peptide bond synthesis to prevent the extension of polypeptide chains and promote the detachment of incomplete protein chains in the bacterial ribosomal subunits[1] [2].

N-n-Butyl-N-methyl-11-(3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl)undecanamide

C34H55NO3 (525.4182)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

Chlorthal-dimethyl

C10H6Cl4O4 (329.902)

TEMOPORFIN

C44H32N4O4 (680.2423)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XD - Sensitizers used in photodynamic/radiation therapy D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000970 - Antineoplastic Agents C1420 - Photosensitizing Agent D003879 - Dermatologic Agents

HR 810

C22H22N6O5S2 (514.1093)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DE - Fourth-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic Same as: D07649

AIDS-224739

C14H12O3 (228.0786)

Desmethoxyyangonin is one of the six major kavalactones found in the Piper methysticum (kava) plant; reversible inhibitor of MAO-B. Desmethoxyyangonin is one of the six major kavalactones found in the Piper methysticum (kava) plant; reversible inhibitor of MAO-B.

Hyacinthin

C8H8O (120.0575)

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

Ferulaldehyde

C10H10O3 (178.063)

Coniferaldehyde (Ferulaldehyde) is an effective inducer of heme oxygenase-1 (HO-1). Coniferaldehyde exerts anti-inflammatory properties in response to LPS. Coniferaldehyde inhibits LPS-induced apoptosis through the PKCα/β II/Nrf-2/HO-1 dependent pathway in RAW264.7 macrophage cells[1]. Coniferaldehyde (Ferulaldehyde) is an effective inducer of heme oxygenase-1 (HO-1). Coniferaldehyde exerts anti-inflammatory properties in response to LPS. Coniferaldehyde inhibits LPS-induced apoptosis through the PKCα/β II/Nrf-2/HO-1 dependent pathway in RAW264.7 macrophage cells[1].

Styrone

C9H10O (134.0732)

Cinnamyl Alcohol is an active component from chestnut flower, inhibits increased PPARγ expression, with anti-obesity activity[1]. Cinnamyl Alcohol is an active component from chestnut flower, inhibits increased PPARγ expression, with anti-obesity activity[1].

TMPEA

C11H17NO3 (211.1208)

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

Flavonoid

C15H10O6 (286.0477)

Scutellarein is a natural flavonoid compound with anti-inflammatory effects. Scutellarein is a natural flavonoid compound with anti-inflammatory effects.

Obepin

C8H8O2 (136.0524)

4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1]. 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1].

c0647

C8H7N (117.0578)

LS-775

C8H9NO2 (151.0633)

480-66-0

C8H8O4 (168.0423)

Phloracetophenone (2,4,6-trihydroxyacetophenone) is the aglycone part of acetophenone glycoside obtained from Curcuma comosa Roxb, with cholesterol-lowering activity. Phloracetophenone enhances cholesterol 7α-hydroxylase (CYP7A1) activity[1]. Phloracetophenone stimulats bile secretion mediated through Mrp2[2]. Phloracetophenone (2,4,6-trihydroxyacetophenone) is the aglycone part of acetophenone glycoside obtained from Curcuma comosa Roxb, with cholesterol-lowering activity. Phloracetophenone enhances cholesterol 7α-hydroxylase (CYP7A1) activity[1]. Phloracetophenone stimulats bile secretion mediated through Mrp2[2].

AI3-32389

C9H8O3 (164.0473)

(E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant.

93-03-8

C9H12O3 (168.0786)

Veratryl alcohol (3,4-Dimethoxybenzenemethanol), a secondary metabolite of some lignin degrading fungi, is commonly used nonphenolic substrate for assaying ligninolytic activity[1][2]. Veratryl alcohol (3,4-Dimethoxybenzenemethanol), a secondary metabolite of some lignin degrading fungi, is commonly used nonphenolic substrate for assaying ligninolytic activity[1][2].

530-55-2

C8H8O4 (168.0423)

2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1]. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1].

LS-2036

C5H6O2 (98.0368)

D-DCTA

C22H18O12 (474.0798)

WLN: 4R

C10H14 (134.1095)

LS-687

C7H14O2 (130.0994)

c0241

C8H10O (122.0732)

3-Butynol

C4H6O (70.0419)

E160E

C30H40O (416.3079)

D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1]. β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1].

Stigmatellin A

C30H42O7 (514.293)

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

EDTA disodium

C10H14N2Na2O8 (336.0546)

D064449 - Sequestering Agents > D002614 - Chelating Agents > D065096 - Calcium Chelating Agents C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D000074385 - Food Ingredients > D005503 - Food Additives D006401 - Hematologic Agents > D000925 - Anticoagulants

Mycinamicin II

C37H61NO13 (727.4143)

Gingerol

C21H34O4 (350.2457)

(10)-Gingerol is a beta-hydroxy ketone, a member of phenols and a monomethoxybenzene. (10)-Gingerol is a natural product found in Zingiber officinale with data available. See also: Ginger (part of). 10-Gingerol is a major pungent constituent in the ginger oleoresin from fresh rhizome, with anti-inflammatory, antioxidant and anti-proliferative activities. 10-Gingerol inhibits the proliferation of MDA-MB-231 tumor cell line with an IC50 of 12.1 μM[1][2]. 10-Gingerol is a major pungent constituent in the ginger oleoresin from fresh rhizome, with anti-inflammatory, antioxidant and anti-proliferative activities. 10-Gingerol inhibits the proliferation of MDA-MB-231 tumor cell line with an IC50 of 12.1 μM[1][2].

Picrotoxinin

C15H16O6 (292.0947)

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

Apocarotenal

C30H40O (416.3079)

8-apo-beta,psi-caroten-8-al is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8-position. It is an enal and an apo carotenoid triterpenoid. Apocarotenal is a natural product found in Dracaena draco, Palisota barteri, and other organisms with data available. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1]. β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1].

METHYL ANTHRANILATE

C8H9NO2 (151.0633)

A benzoate ester that is the methyl ester of anthranilic acid.

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].

FURFURYL ALCOHOL

C5H6O2 (98.0368)

Terbuthylazine

C9H16ClN5 (229.1094)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

trihexyphenidyl

C20H31NO (301.2406)

D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AA - Tertiary amines C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent

3,6-Dichloropicolinic acid

C6H3Cl2NO2 (190.9541)

BENSULIDE

C14H24NO4PS3 (397.0605)

5α-Dihydroprogesterone

C21H32O2 (316.2402)

A C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones 5a-Pregnane-3,20-dione is the endogenous progesterone metabolite.

FLUNISOLIDE

C24H31FO6 (434.2105)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

FARNESAL

C15H24O (220.1827)

Octylamine

C8H19N (129.1517)

bruneomycin

C25H22N4O8 (506.1438)

Complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C259 - Antineoplastic Antibiotic D000970 - Antineoplastic Agents

quazepam

C17H11ClF4N2S (386.0268)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent

carbinoxamine

C16H19ClN2O (290.1186)

R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AA - Aminoalkyl ethers D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist

thiamylal

C12H18N2O2S (254.1089)

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 C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

Isopropamide

C23H33N2O+ (353.2593)

A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03A - Drugs for functional gastrointestinal disorders > A03AB - Synthetic anticholinergics, quaternary ammonium compounds C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent

Tetrachlorohydroquinone

C6H2Cl4O2 (245.8809)

mecoprop-p

C10H11ClO3 (214.0397)

Bis(4-nitrophenyl) phosphate

C12H9N2O8P (340.0097)

D004791 - Enzyme Inhibitors

SAICAR

C13H19N4O12P (454.0737)

A 1-(phosphoribosyl)imidazolecarboxamide resulting from the formal condesation of the darboxy group of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid with the amino group of L-aspartic acid. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Hypoglycin a

C7H11NO2 (141.079)

A diastereoisomeric mixture of (2S,4R)- and (2S,4S)- hypoglycin A, found in the edible part of the fruit of the Ackee, Blighia sapida (where the 2S,4R diastereoisomer is more dominant (17\\% d.e.) than its 2S,4S counterpart) as well as in the sycamore maple tree (Acer pseudoplatanus). D009676 - Noxae > D011042 - Poisons > D007005 - Hypoglycins

Difenoxin

C28H28N2O2 (424.2151)

A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07D - Antipropulsives > A07DA - Antipropulsives C78276 - Agent Affecting Digestive System or Metabolism > C266 - Antidiarrheal Agent

Calanolide A

C22H26O5 (370.178)

D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents

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.

chartreusin

C32H32O14 (640.1792)

D000970 - Antineoplastic Agents

2-Phosphoglycolic Acid

C2H5O6P (155.9824)

The O-phospho derivative of glycolic acid.

5beta-cholestan-3-one

C27H46O (386.3548)

A 3-oxo-5beta-steroid that is 5beta-cholestane substituted by an oxo group at position 3.

2,3-dihydroxy-3-methylbutanoic acid

C5H10O4 (134.0579)

2-Deoxyguanosine-5-diphosphate

C10H15N5O10P2 (427.0294)

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

4-imidazolone

C3H4N2O (84.0324)

Ribose-1-phosphate

C5H11O8P (230.0192)

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

Inositol 1,3,4-trisphosphate

C6H15O15P3 (419.9624)

N-Methyl-L-alanine

C4H9NO2 (103.0633)

A methyl-L-alanine in which one of the the amino hydrogen of L-alanine is replaced by a methyl group.

4-aminobutanal

C4H9NO (87.0684)

An omega-aminoaldehyde that is butanal in which one of the hydrogens of the terminal methyl group has been replaced by an amino group.

e-64

C15H27N5O5 (357.2012)

D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015853 - Cysteine Proteinase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents

Arachidonyl-CoA

C41H66N7O17P3S (1053.3449)

Nicotinic acid adenine dinucleotide

C21H27N6O15P2+ (665.101)

Ethyl L-tyrosinate

C11H15NO3 (209.1052)

Glu-Glu

C10H16N2O7 (276.0957)

A dipeptide composed of two L-glutamic acid units joined by a peptide linkage.

Shikimate-3-phosphate

C7H11O8P (254.0192)

m-Chlorophenylbiguanide

C8H10ClN5 (211.0625)

D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D007004 - Hypoglycemic Agents > D001645 - Biguanides

Phospho-L-arginine

C6H15N4O5P (254.078)

(S)-1-Pyrroline-5-carboxylate

C5H7NO2 (113.0477)

(S)-Ureidoglycolate

C3H6N2O4 (134.0328)

5-Phospho-beta-D-ribosylamine

C5H12NO7P (229.0351)

The beta-anomer of 5-phospho-D-ribosylamine. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

L-Lysinamide

C6H15N3O (145.1215)

Cinnamoyl-CoA

C30H42N7O17P3S (897.1571)

An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid.

Uralsaponin A

C42H62O16 (822.4038)

Glycyrrhizic acid is a triterpenoid saponinl, acting as a direct HMGB1 antagonist, with anti-tumor, anti-diabetic activities. Glycyrrhizic acid is a triterpenoid saponinl, acting as a direct HMGB1 antagonist, with anti-tumor, anti-diabetic activities.

(S)-Norcoclaurine

C16H17NO3 (271.1208)

4-Methylene-L-glutamic acid

C6H9NO4 (159.0532)

The L-enantiomer of 4-methyleneglutamic acid.

N-Hydroxy-L-asparagine

C4H8N2O4 (148.0484)

D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000970 - Antineoplastic Agents

O(6)-Methyl-2-deoxyguanosine

C11H15N5O4 (281.1124)

O6-Methyldeoxy guanosine; DNA adduct is a purine nucleoside analog. Purine nucleoside analogs have broad antitumor activity targeting indolent lymphoid malignancies. Anticancer mechanisms in this process rely on inhibition of DNA synthesis, induction of apoptosis, etc[1].

Xanthosine 5-(trihydrogen diphosphate)

C10H14N4O12P2 (444.0083)

Glycerophosphoglycerol

C6H15O8P (246.0505)

Ustiloxin

C28H43N5O12S (673.2629)

Foscan

C44H32N4O4 (680.2423)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XD - Sensitizers used in photodynamic/radiation therapy D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000970 - Antineoplastic Agents C1420 - Photosensitizing Agent D003879 - Dermatologic Agents Same as: D06066

LUCANTHONE

C20H24N2OS (340.1609)

D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent

Chlorocresol

C7H7ClO (142.0185)

C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D016573 - Agrochemicals D010575 - Pesticides Same as: D03468

Dacthal

C10H6Cl4O4 (329.902)

FENITROTHION

C9H12NO5PS (277.0174)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors C471 - Enzyme Inhibitor D016573 - Agrochemicals

ISOAMYL ACETATE

C7H14O2 (130.0994)

The acetate ester of isoamylol.

Hypoglycine a

C7H11NO2 (141.079)

D009676 - Noxae > D011042 - Poisons > D007005 - Hypoglycins

1-Pyrroline

C4H7N (69.0578)

e-Tokoferol

C28H42O2 (410.3185)

A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat.

Gibberellin A12

C20H28O4 (332.1987)

Gibberellin A12. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=1164-45-0 (retrieved 2024-10-09) (CAS RN: 1164-45-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Icosatrienoic acid

C20H34O2 (306.2559)

gabaculine

C7H9NO2 (139.0633)

D004791 - Enzyme Inhibitors

2-aminobenzene-1,4-diol

C6H7NO2 (125.0477)

Pyrimethanil

C12H13N3 (199.1109)

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

Ethlenethiourea

C3H6N2S (102.0252)

HEPTACHLOR EPOXIDE

C10H5Cl7O (385.816)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals