Gene Association: UGT2B17

UniProt Search: UGT2B17 (PROTEIN_CODING)
Function Description: UDP glucuronosyltransferase family 2 member B17

found 88 associated metabolites with current gene based on the text mining result from the pubmed database.

Scopoletin

7-hydroxy-6-methoxy-2H-chromen-2-one

C10H8O4 (192.0423)


Scopoletin is a hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has a role as a plant growth regulator and a plant metabolite. It is functionally related to an umbelliferone. Scopoletin is a natural product found in Ficus auriculata, Haplophyllum cappadocicum, and other organisms with data available. Scopoletin is a coumarin compound found in several plants including those in the genus Scopolia and the genus Brunfelsia, as well as chicory (Cichorium), redstem wormwood (Artemisia scoparia), stinging nettle (Urtica dioica), passion flower (Passiflora), noni (Morinda citrifolia fruit) and European black nightshade (Solanum nigrum) that is comprised of umbelliferone with a methoxy group substituent at position 6. Scopoletin is used to standardize and establish pharmacokinetic properties for products derived from the plants that produce it, such as noni extract. Although the mechanism(s) of action have not yet been established, this agent has potential antineoplastic, antidopaminergic, antioxidant, anti-inflammatory and anticholinesterase effects. Plant growth factor derived from the root of Scopolia carniolica or Scopolia japonica. See also: Arnica montana Flower (part of); Lycium barbarum fruit (part of); Viburnum opulus root (part of). Isolated from Angelica acutiloba (Dong Dang Gui). Scopoletin is found in many foods, some of which are lambsquarters, lemon, sunflower, and sherry. Scopoletin is found in anise. Scopoletin is isolated from Angelica acutiloba (Dong Dang Gui A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CBA72_Scopoletin_pos_20eV.txt [Raw Data] CBA72_Scopoletin_pos_40eV.txt [Raw Data] CBA72_Scopoletin_neg_30eV.txt [Raw Data] CBA72_Scopoletin_neg_50eV.txt [Raw Data] CBA72_Scopoletin_pos_50eV.txt [Raw Data] CBA72_Scopoletin_pos_10eV.txt [Raw Data] CBA72_Scopoletin_neg_40eV.txt [Raw Data] CBA72_Scopoletin_neg_10eV.txt [Raw Data] CBA72_Scopoletin_pos_30eV.txt [Raw Data] CBA72_Scopoletin_neg_20eV.txt Scopoletin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=92-61-5 (retrieved 2024-07-12) (CAS RN: 92-61-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Scopoletin is an inhibitor of acetylcholinesterase (AChE). Scopoletin is an inhibitor of acetylcholinesterase (AChE).

   

Scoparone

6,7-dimethoxychromen-2-one

C11H10O4 (206.0579)


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

   

Isoscopoletin

2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-

C10H8O4 (192.0423)


Isoscopoletin is a hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. It has a role as a plant metabolite. It is a hydroxycoumarin and an aromatic ether. It is functionally related to an esculetin. Isoscopoletin is a natural product found in Clausena dunniana, Olea capensis, and other organisms with data available. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2].

   

4-Methylumbelliferone

7-Hydroxy-4-methylcoumarin|4-Methylumbelliferone

C10H8O3 (176.0473)


Beta-methylumbelliferone appears as colorless crystals. Insoluble in water. (NTP, 1992) 4-methylumbelliferone is a hydroxycoumarin that is umbelliferone substituted by a methyl group at position 4. It has a role as an antineoplastic agent and a hyaluronic acid synthesis inhibitor. It is functionally related to an umbelliferone. Hymecromone is a natural product found in Ferula fukanensis, Dalbergia volubilis, and other organisms with data available. 4-methylumbelliferone is a metabolite found in or produced by Saccharomyces cerevisiae. A coumarin derivative possessing properties as a spasmolytic, choleretic and light-protective agent. It is also used in ANALYTICAL CHEMISTRY TECHNIQUES for the determination of NITRIC ACID. 4-methylumbelliferone is a substrate for: Liver carboxylesterase 1, Cocaine esterase, and S-formylglutathione hydrolase. A - Alimentary tract and metabolism > A05 - Bile and liver therapy > A05A - Bile therapy A hydroxycoumarin that is umbelliferone substituted by a methyl group at position 4. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Acquisition and generation of the data is financially supported in part by CREST/JST. 4-Methylumbelliferone is a hyaluronic acid biosynthesis inhibitor with antitumoral and antimetastatic effects. 4-Methylumbelliferone is a hyaluronic acid biosynthesis inhibitor with antitumoral and antimetastatic effects.

   

Uridine

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

C9H12N2O6 (244.0695)


Uridine, also known as beta-uridine or 1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione, is a member of the class of compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. More specifically, uridine is a nucleoside consisting of uracil and D-ribose and a component of RNA. Uridine is soluble (in water) and a very weakly acidic compound (based on its pKa). Uridine can be synthesized from uracil. It is one of the five standard nucleosides which make up nucleic acids, the others being adenosine, thymidine, cytidine and guanosine. The five nucleosides are commonly abbreviated to their one-letter codes U, A, T, C and G respectively. Uridine is also a parent compound for other transformation products, including but not limited to, nikkomycin Z, 3-(enolpyruvyl)uridine 5-monophosphate, and 5-aminomethyl-2-thiouridine. Uridine can be found in most biofluids, including urine, breast milk, cerebrospinal fluid (CSF), and blood. Within the cell, uridine is primarily located in the mitochondria, in the nucleus and the lysosome. It can also be found in the extracellular space. As an essential nucleoside, uridine exists in all living species, ranging from bacteria to humans. In humans, uridine is involved in several metabolic disorders, some of which include dhydropyrimidinase deficiency, MNGIE (mitochondrial neurogastrointestinal encephalopathy), and beta-ureidopropionase deficiency. Moreover, uridine is found to be associated with Lesch-Nyhan syndrome, which is an inborn error of metabolism. Uridine is a nucleoside consisting of uracil and D-ribose and a component of RNA. Uridine plays a role in the glycolysis pathway of galactose. In humans there is no catabolic process to metabolize galactose. Therefore, galactose is converted to glucose and metabolized via the normal glucose metabolism pathways. More specifically, consumed galactose is converted into galactose 1-phosphate (Gal-1-P). This molecule is a substrate for the enzyme galactose-1-phosphate uridyl transferase which transfers a UDP molecule to the galactose molecule. The end result is UDP-galactose and glucose-1-phosphate. This process is continued to allow the proper glycolysis of galactose. Uridine is found in many foods (anything containing RNA) but is destroyed in the liver and gastrointestinal tract, and so no food, when consumed, has ever been reliably shown to elevate blood uridine levels. On the other hand, consumption of RNA-rich foods may lead to high levels of purines (adenine and guanosine) in blood. High levels of purines are known to increase uric acid production and may aggravate or lead to conditions such as gout. Uridine is a ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a fundamental metabolite and a drug metabolite. It is functionally related to a uracil. Uridine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Uridine is a Pyrimidine Analog. The chemical classification of uridine is Pyrimidines, and Analogs/Derivatives. Uridine is a natural product found in Ulva australis, Synechocystis, and other organisms with data available. Uridine is a nucleoside consisting of uracil and D-ribose and a component of RNA. Uridine has been studied as a rescue agent to reduce the toxicities associated with 5-fluorouracil (5-FU), thereby allowing the administration of higher doses of 5-FU in chemotherapy regimens. (NCI04) Uridine is a metabolite found in or produced by Saccharomyces cerevisiae. A ribonucleoside in which RIBOSE is linked to URACIL. Uridine is a molecule (known as a nucleoside) that is formed when uracil is attached to a ribose ring (also known as a ribofuranose) via a b-N1-glycosidic bond. ; Uridine is a molecule (known as a nucleoside) that is formed when uracil is attached to a ribose ring (also known as a ribofuranose) via a ?-N1-glycosidic bond. Uridine is found in many foods, some of which are celery leaves, canola, common hazelnut, and hickory nut. A ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. [Spectral] Uridine (exact mass = 244.06954) and Adenosine (exact mass = 267.09675) and Glutathione (exact mass = 307.08381) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] Uridine (exact mass = 244.06954) and Glutathione (exact mass = 307.08381) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Uridine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=58-96-8 (retrieved 2024-06-29) (CAS RN: 58-96-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Uridine (β-Uridine) is a glycosylated pyrimidine-analog containing uracil attached to a ribose ring (or more specifically, aribofuranose) via a β-N1-glycosidic bond. Uridine (β-Uridine) is a glycosylated pyrimidine-analog containing uracil attached to a ribose ring (or more specifically, aribofuranose) via a β-N1-glycosidic bond. Uridine (β-Uridine) is a glycosylated pyrimidine-analog containing uracil attached to a ribose ring (or more specifically, aribofuranose) via a β-N1-glycosidic bond.

   

4'-Demethylepipodophyllotoxin

(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C21H20O8 (400.1158)


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

   

(+)-Fargesin

1,3-Benzodioxole, 5-(4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-, (1S-(1alpha,3aalpha,4beta,6aalpha))-

C21H22O6 (370.1416)


Fargesin is a lignan. Planinin is a natural product found in Piper mullesua and Magnolia coco with data available. Constituent of Artemisia absinthium (wormwood). (+)-Fargesin is found in alcoholic beverages and herbs and spices. (+)-Spinescin is found in herbs and spices. (+)-Spinescin is a constituent of sassafras root. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3]. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3].

   

Licoricidin

1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-7-HYDROXY-5-METHOXY-6-(3-METHYL-2-BUTENYL)-2H-1-BENZOPYRAN-3-YL)-2-(3-METHYL-2-BUTENYL)-

C26H32O5 (424.225)


Licoricidin is a member of the class of hydroxyisoflavans that is R-isoflavan with hydroxy groups at positions 7, 2 and 4, a methoxy group at position 5 and prenyl groups at positions 6 and 3. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan. Licoricidin is a natural product found in Glycyrrhiza, Glycyrrhiza glabra, and other organisms with data available. See also: Glycyrrhiza uralensis Root (part of). Licoricidin is found in herbs and spices. Licoricidin is a constituent of Glycyrrhiza glabra (licorice) and Glycyrrhiza uralensis (Chinese licorice). Constituent of Glycyrrhiza glabra (licorice) and Glycyrrhiza uralensis (Chinese licorice). Licoricidin is found in tea and herbs and spices.

   

Dicyclohexyl phthalate

1,2-dicyclohexyl benzene-1,2-dicarboxylate

C20H26O4 (330.1831)


CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10526; ORIGINAL_PRECURSOR_SCAN_NO 10521 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10560; ORIGINAL_PRECURSOR_SCAN_NO 10557 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10461; ORIGINAL_PRECURSOR_SCAN_NO 10459 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10525; ORIGINAL_PRECURSOR_SCAN_NO 10523 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10437; ORIGINAL_PRECURSOR_SCAN_NO 10436 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10483; ORIGINAL_PRECURSOR_SCAN_NO 10481 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3962; ORIGINAL_PRECURSOR_SCAN_NO 3958 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3999; ORIGINAL_PRECURSOR_SCAN_NO 3998 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3955; ORIGINAL_PRECURSOR_SCAN_NO 3952 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3967; ORIGINAL_PRECURSOR_SCAN_NO 3965 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3986; ORIGINAL_PRECURSOR_SCAN_NO 3983 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3985; ORIGINAL_PRECURSOR_SCAN_NO 3982 CONFIDENCE standard compound; INTERNAL_ID 8270 CONFIDENCE standard compound; INTERNAL_ID 2506

   

Isoferulic acid

(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

C10H10O4 (194.0579)


Isoferulic acid (CAS: 537-73-5) is a chlorogenic acid (CGA). CGAs are formed by the esterification of hydroxycinnamic acids (e.g. caffeic acid, ferulic acid, and p-coumaric acid) with quinic acid. CGAs are abundant phenolic compounds in coffee, with caffeoylquinic (CQA), feruloylquinic (FQA), and dicaffeoylquinic (diCQA) acids being the major subclasses, and coffee is the most consumed food product in the world. Isoferulic acid is present in normal human urine in concentrations of 0.05-2.07 umol/mmol creatinine at baseline, and reaches 0.2-9.6 umol/mmol creatinine in four hours after a cup of coffee, with a large inter-individual variation (PMID:17884997). It is used as a food additive; listed in the EAFUS Food Additive Database (Jan 2001) KEIO_ID I024 Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. trans-Isoferulic acid (trans-3-Hydroxy-4-methoxycinnamic acid) is an aromatic acid isolated from the roots of Clematis florida var. plena. trans-Isoferulic acid exhibits anti-inflammatory activity[1].trans-isoferulic acid suppresses NO and PGE2 production through the induction of Nrf2-dependent heme oxygenase-1 (HO-1)[2]. trans-Isoferulic acid (trans-3-Hydroxy-4-methoxycinnamic acid) is an aromatic acid isolated from the roots of Clematis florida var. plena. trans-Isoferulic acid exhibits anti-inflammatory activity[1].trans-isoferulic acid suppresses NO and PGE2 production through the induction of Nrf2-dependent heme oxygenase-1 (HO-1)[2].

   

3-ureidopropionate

3-[(Aminocarbonyl)amino]propanoic acid

C4H8N2O3 (132.0535)


Ureidopropionic acid, also known as 3-ureidopropanoate or N-carbamoyl-beta-alanine, belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Ureidopropionic acid is an intermediate in the metabolism of uracil. More specifically, it is a breakdown product of dihydrouracil and is produced by the enzyme dihydropyrimidase. It is further decomposed into beta-alanine via the enzyme beta-ureidopropionase. Ureidopropionic acid is essentially a urea derivative of beta-alanine. High levels of ureidopropionic acid are found in individuals with beta-ureidopropionase (UP) deficiency (PMID: 11675655). Enzyme deficiencies in pyrimidine metabolism are associated with a risk for severe toxicity against the antineoplastic agent 5-fluorouracil. Ureidopropionic acid has been detected, but not quantified in, several different foods, such as gram beans, broccoli, climbing beans, oriental wheat, and mandarin orange (clementine, tangerine). This could make ureidopropionic acid a potential biomarker for the consumption of these foods. N-Carbamoyl-β-alanine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=462-88-4 (retrieved 2024-07-01) (CAS RN: 462-88-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Ureidopropionic acid (3-Ureidopropionic acid) is an intermediate in the metabolism of uracil.

   

Nandrolone

(1S,2R,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

C18H26O2 (274.1933)


Nandrolone is a C18 steroid with androgenic and anabolic properties. It is generally prepared from alkyl ethers of estradiol to resemble testosterone, but it has one less carbon atom at the 19 position (Pubchem). Nandrolone is an anabolic steroid occurring naturally in the human body, albeit in small quantities. Nandrolone is most commonly sold commercially as its decanoate ester (Deca-Durabolin) and less commonly as a phenylpropionate ester (Durabolin). Nandrolone use is indirectly detectable in urine tests by testing for the presence of 19-norandrosterone, a metabolism product of this molecule. The International Olympic Committee has set a limit of 2 ng per ml of urine as the upper limit, beyond which an athlete is suspected of doping (Wikipedia). Nandrolone is a C18 steroid with androgenic and anabolic properties. It is generally prepared from alkyl ethers of estradiol to resemble testosterone but less one carbon at the 19 position. -- Pubchem; Nandrolone is an anabolic steroid occurring naturally in the human body, albeit in small quantities. Nandrolone is most commonly sold commercially as its decanoate ester (Deca-Durabolin) and less commonly as a phenylpropionate ester (Durabolin). Nandrolone use is indirectly detectable in urine tests by testing for the presence of 19-norandrosterone, a metabolism product of this molecule. The International Olympic Committee has set a limit of 2 ng per ml of urine as the upper limit, beyond which an athlete is suspected of doping. -- Wikipedia [HMDB] A - Alimentary tract and metabolism > A14 - Anabolic agents for systemic use > A14A - Anabolic steroids > A14AB - Estren derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid S - Sensory organs > S01 - Ophthalmologicals

   

Androsterone glucuronide

(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

C25H38O8 (466.2567)


Androsterone glucuronide (ADT-G) is one of the major circulating C19-steroid metabolites in humans. Human and monkey are unique in having high levels of circulating ADT-G. Furthermore, the plasma levels of these glucuronide derivatives reflect the peripheral tissue conversion of adrenal and gonadal precursor C19-steroids to active androgens in various pathophysiological conditions. Identification and characterization of human UDP-glucuronosyltransferase 2B (UGT2Bs) demonstrated the major role that these enzymes play in androgen conjugation, with UGT2B15 and UGT2B17 (EC 2.4.1.17) being the major androsterone-conjugating isoforms. Exaggerated androsterone metabolism, is observed in hyper-androgenic as well as in some normo-androgenic women with acne and androsterone glucuronide could be a marker in differentiating acne and hirsutism in hyperandrogenic women. Present data shows that the most practical and probably only valid means of assessing androgenic activity in women is to measure ADT-G, the metabolite that accounts for 93\\% of the total androgen glucuronide derivatives. (PMID: 12943709, 12445184, 16621522) [HMDB] Androsterone glucuronide (ADT-G) is one of the major circulating C19-steroid metabolites in humans. Human and monkey are unique in having high levels of circulating ADT-G. Furthermore, the plasma levels of these glucuronide derivatives reflect the peripheral tissue conversion of adrenal and gonadal precursor C19-steroids to active androgens in various pathophysiological conditions. Identification and characterization of human UDP-glucuronosyltransferase 2B (UGT2Bs) demonstrated the major role that these enzymes play in androgen conjugation, with UGT2B15 and UGT2B17 (EC 2.4.1.17) being the major androsterone-conjugating isoforms. Exaggerated androsterone metabolism, is observed in hyper-androgenic as well as in some normo-androgenic women with acne and androsterone glucuronide could be a marker in differentiating acne and hirsutism in hyperandrogenic women. Present data shows that the most practical and probably only valid means of assessing androgenic activity in women is to measure ADT-G, the metabolite that accounts for 93\\% of the total androgen glucuronide derivatives. (PMID: 12943709, 12445184, 16621522). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

Diclofenac

2-[(2,6-dichlorophenyl)amino]-benzeneacetic acid, monosodium salt

C14H11Cl2NO2 (295.0167)


Diclofenac is only found in individuals that have used or taken this drug. It is a non-steroidal anti-inflammatory agent (NSAID) with antipyretic and analgesic actions. It is primarily available as the sodium salt. [PubChem]The antiinflammatory effects of diclofenac are believed to be due to inhibition of both leukocyte migration and the enzyme cylooxygenase (COX-1 and COX-2), leading to the peripheral inhibition of prostaglandin synthesis. As prostaglandins sensitize pain receptors, inhibition of their synthesis is responsible for the analgesic effects of diclofenac. Antipyretic effects may be due to action on the hypothalamus, resulting in peripheral dilation, increased cutaneous blood flow, and subsequent heat dissipation. CONFIDENCE standard compound; INTERNAL_ID 186; ORIGINAL_ACQUISITION_NO 4640; ORIGINAL_PRECURSOR_SCAN_NO 4636; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9659; ORIGINAL_PRECURSOR_SCAN_NO 9657 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9639; ORIGINAL_PRECURSOR_SCAN_NO 9636 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4656; ORIGINAL_PRECURSOR_SCAN_NO 4654 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4640; ORIGINAL_PRECURSOR_SCAN_NO 4636 M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 201 CONFIDENCE standard compound; INTERNAL_ID 4093 CONFIDENCE standard compound; INTERNAL_ID 2346 CONFIDENCE standard compound; INTERNAL_ID 8569 CONFIDENCE standard compound; INTERNAL_ID 1147 D000893 - Anti-Inflammatory Agents KEIO_ID D128; [MS2] KO008928 D004791 - Enzyme Inhibitors D - Dermatologicals KEIO_ID D128

   

oxazepam

oxazepam

C15H11ClN2O2 (286.0509)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent CONFIDENCE standard compound; INTERNAL_ID 799; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8781; ORIGINAL_PRECURSOR_SCAN_NO 8778 CONFIDENCE standard compound; INTERNAL_ID 799; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8746; ORIGINAL_PRECURSOR_SCAN_NO 8744 CONFIDENCE standard compound; INTERNAL_ID 799; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4409; ORIGINAL_PRECURSOR_SCAN_NO 4408 CONFIDENCE standard compound; INTERNAL_ID 799; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8712; ORIGINAL_PRECURSOR_SCAN_NO 8710 CONFIDENCE standard compound; INTERNAL_ID 799; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4423; ORIGINAL_PRECURSOR_SCAN_NO 4421 CONFIDENCE standard compound; INTERNAL_ID 799; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8742; ORIGINAL_PRECURSOR_SCAN_NO 8740 CONFIDENCE standard compound; INTERNAL_ID 799; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8757; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 799; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4422; ORIGINAL_PRECURSOR_SCAN_NO 4421 CONFIDENCE standard compound; INTERNAL_ID 799; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4393; ORIGINAL_PRECURSOR_SCAN_NO 4390 CONFIDENCE standard compound; INTERNAL_ID 799; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8709; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 799; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4374; ORIGINAL_PRECURSOR_SCAN_NO 4372 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1083 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2743 CONFIDENCE standard compound; INTERNAL_ID 8604 CONFIDENCE standard compound; INTERNAL_ID 2680

   

Mefenamic acid

2-[(2,3-dimethylphenyl)amino]benzoic acid

C15H15NO2 (241.1103)


Mefenamic acid is only found in individuals that have used or taken this drug. It is a non-steroidal anti-inflammatory agent with analgesic, anti-inflammatory, and antipyretic properties. It is an inhibitor of cyclooxygenase. [PubChem]Mefenamic acid binds the prostaglandin synthetase receptors COX-1 and COX-2, inhibiting the action of prostaglandin synthetase. As these receptors have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity, the symptoms of pain are temporarily reduced. CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10159; ORIGINAL_PRECURSOR_SCAN_NO 10158 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10220; ORIGINAL_PRECURSOR_SCAN_NO 10219 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10207; ORIGINAL_PRECURSOR_SCAN_NO 10204 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10231; ORIGINAL_PRECURSOR_SCAN_NO 10228 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10194; ORIGINAL_PRECURSOR_SCAN_NO 10192 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10244; ORIGINAL_PRECURSOR_SCAN_NO 10242 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5516; ORIGINAL_PRECURSOR_SCAN_NO 5514 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5591; ORIGINAL_PRECURSOR_SCAN_NO 5590 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5509; ORIGINAL_PRECURSOR_SCAN_NO 5507 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5490; ORIGINAL_PRECURSOR_SCAN_NO 5489 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5522; ORIGINAL_PRECURSOR_SCAN_NO 5520 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5497; ORIGINAL_PRECURSOR_SCAN_NO 5493 M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AG - Fenamates D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 208 EAWAG_UCHEM_ID 208; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 1151 CONFIDENCE standard compound; INTERNAL_ID 2351 CONFIDENCE standard compound; INTERNAL_ID 8570 CONFIDENCE standard compound; INTERNAL_ID 4094 D000893 - Anti-Inflammatory Agents KEIO_ID M089; [MS2] KO009073 D004791 - Enzyme Inhibitors KEIO_ID M089

   

Testosterone cypionate

17-(3-cyclopentyl-1-propionyl)-17beta-hydroxyandrost-4-en-3-one

C27H40O3 (412.2977)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid

   

Testosterone enanthate

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate

C26H40O3 (400.2977)


testosterone enanthate is used in androgen substitution to replace testosterone at levels as close to physiological levels as is possible. For some androgen-dependent functions testosterone is a pro-hormone, peripherally converted to 5alpha-dihydrotestosterone (DHT) and 17beta-estradiol (E2), of which the levels preferably should be within normal physiological ranges. Furthermore, androgens should have a good safety profile without adverse effects on the prostate, serum lipids, liver or respiratory function, and they must be convenient to use and patient-friendly, with a relative independence from medical services. Natural testosterone is viewed as the best androgen for substitution in hypogonadal men. testosterone enanthate is used to treat male hypogonadism. Male hypogonadism is one of the most common endocrinologic syndromes. The diagnosis is based on clinical signs and symptoms plus laboratory confirmation via the measurement of low morning testosterone levels on two different occasions. Serum luteinizing hormone and follicle-stimulating hormone levels distinguish between primary (hypergonadotropic) and secondary (hypogonadotropic) hypogonadism. Osteoporosis in male hypogonadism: responses to androgen substitution differ among men with primary and secondary hypogonadism. In primary hypogonadal men the on bone mineral density (BMD) responds dose dependently to testosterone substitution, whereas in secondary hypogonadism only testosterone enanthate treatment significantly increased the BMD. In all mammalian species studied to date, testosterone has been found to be the predominant intratesticular steroid. In volunteers receiving hormonal contraception by using a combination of testosterone enanthate and levonorgestrel, there is a profound reduction of both intratesticular testosterone concentration and androgen bioactivity. High doses of testosterone enanthate can normalize hematocrit values of maintenance hemodialysis patients with replenished bone marrow iron stores. testosterone enanthate is classified as a prohibited substance by the World Anti-Doping Agency (WADA) and its use may be detected by way of the urinary testosterone/epitestosterone (T/E) ratio. (PMID: 16185098, 16467270, 15329035, 17530941, 17484401, 4028529, 12792150) [HMDB] Testosterone enanthate is used in androgen substitution to replace testosterone at levels as close to physiological levels as is possible. For some androgen-dependent functions testosterone is a pro-hormone, peripherally converted to 5alpha-dihydrotestosterone (DHT) and 17beta-estradiol (E2), of which the levels preferably should be within normal physiological ranges. Furthermore, androgens should have a good safety profile without adverse effects on the prostate, serum lipids, liver or respiratory function, and they must be convenient to use and patient-friendly, with a relative independence from medical services. Natural testosterone is viewed as the best androgen for substitution in hypogonadal men. testosterone enanthate is used to treat male hypogonadism. Male hypogonadism is one of the most common endocrinologic syndromes. The diagnosis is based on clinical signs and symptoms plus laboratory confirmation via the measurement of low morning testosterone levels on two different occasions. Serum luteinizing hormone and follicle-stimulating hormone levels distinguish between primary (hypergonadotropic) and secondary (hypogonadotropic) hypogonadism. Osteoporosis in male hypogonadism: responses to androgen substitution differ among men with primary and secondary hypogonadism. In primary hypogonadal men the on bone mineral density (BMD) responds dose dependently to testosterone substitution, whereas in secondary hypogonadism only testosterone enanthate treatment significantly increased the BMD. In all mammalian species studied to date, testosterone has been found to be the predominant intratesticular steroid. In volunteers receiving hormonal contraception by using a combination of testosterone enanthate and levonorgestrel, there is a profound reduction of both intratesticular testosterone concentration and androgen bioactivity. High doses of testosterone enanthate can normalize hematocrit values of maintenance hemodialysis patients with replenished bone marrow iron stores. testosterone enanthate is classified as a prohibited substance by the World Anti-Doping Agency (WADA) and its use may be detected by way of the urinary testosterone/epitestosterone (T/E) ratio. (PMID: 16185098, 16467270, 15329035, 17530941, 17484401, 4028529, 12792150). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid

   

Niflumic Acid

2-[[3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic acid

C13H9F3N2O2 (282.0616)


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

   

Exemestane

(1S,2R,10R,11S,15S)-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-5,14-dione

C20H24O2 (296.1776)


Exemestane is an oral steroidal aromatase inhibitor used in the adjuvant treatment of hormonally-responsive (also called hormone-receptor-positive, estrogen-responsive) breast cancer in postmenopausal women. It acts as a false substrate for the aromatase enzyme, and is processed to an intermediate that binds irreversibly to the active site of the enzyme causing its inactivation. L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BG - Aromatase inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D047072 - Aromatase Inhibitors C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist CONFIDENCE standard compound; EAWAG_UCHEM_ID 661 D000970 - Antineoplastic Agents

   

Undecanoic acid

1-Decanecarboxylic acid

C11H22O2 (186.162)


Undecanoic acid, also known as N-undecylic acid or N-undecanoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Undecanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Undecanoic acid is a potentially toxic compound. Undecylic acid (systematically named undecanoic acid) is a flavouring ingredient. It is a naturally-occurring carboxylic acid with chemical formula CH3(CH2)9COOH (Wikipedia). Undecanoic acid is found in many foods, some of which are coconut, fruits, fats and oils, and rice. C254 - Anti-Infective Agent > C514 - Antifungal Agent Undecanoic acid (Undecanoate) is a monocarboxylic acid with antimycotic property, which inhibits the production of exocellular keratinase, lipase and the biosynthesis of several phospholipids in T. rubrum[1]. Undecanoic acid (Undecanoate) is a monocarboxylic acid with antimycotic property, which inhibits the production of exocellular keratinase, lipase and the biosynthesis of several phospholipids in T. rubrum[1].

   

Androsterone

(1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one

C19H30O2 (290.2246)


Androsterone is an inactive breakdown metabolite of testosterone, the product of a reaction mediated by the enzyme oxidative 17beta-hydroxysteroid dehydrogenase (EC 1.1.1.51, 17beta-HSD). Androsterone can also be metabolized from other adrenal androgens such as dehydroepiandrosterone, dihydrotestosterone, or androstenedione, and is considered an inactive end product. However, it can be a physiological effector in its own right. Androsterone might be converted back to dihydrotestosterone. Humans (and other primates) are unique among mammals in having high levels of circulating androsterone glucuronide, a process that is the major role of uridine-diphospho-glucuronosyltransferase enzymes (EC 2.4.1.17, UGT) for glucuronidation of steroid metabolism in humans. Conjugation of androsterone is a pathway found in all vertebrates and it is widely recognized that the liver is a major site of glucuronidation. However, it is now clear that extrahepatic tissues are also involved in the conjugation of compounds to which these tissues are exposed. High levels of androsterone glucuronide found in the human prostate, breast cyst fluid, and ovary follicular fluid suggest that glucuronidation of 5alpha-reduced C19 steroids occurs in these tissues as well. In doping control, the ratio of androsterone/etiocholanolone provides valuable information that allows the assignment of a urine specimen to a particular person or the identification of urine samples with identical steroid profiles; this is particularly important to detect attempts of urine manipulation including urine alteration and substitution (PMID: 9188497, 17017935, 14643063, 12943709, 9699884, 17260133). Androsterone is an inactive breakdown metabolite of testosterone, the product of a reaction mediated by the enzyme oxidative 17beta-hydroxysteroid dehydrogenase (EC 1.1.1.51, 17beta-HSD). Androsterone is also can be metabolized from other adrenal androgens such as dehydroepiandrosterone, dihydrotestosterone or androstenedione, and is considered an inactive end product; however, it can be a physiological effector in its own right. Androsterone might be converted back to dihydrotestosterone. Humans (and other primates) are unique among mammals in having high levels of circulating androsterone glucuronide, a process that is the major role uridine-diphospho-glucuronosyltransferase (EC 2.4.1.17, UGT) enzymes for glucuronidation of steroid metabolism in humans. Conjugation of androsterone is a pathway found in all vertebrates and is widely recognized that the liver is a major site of glucuronidation; however it is now clear that extrahepatic tissues are also involved in the conjugation of compounds to which these tissues are exposed. High levels of androsterone glucuronide found in the human prostate, breast cyst fluid and ovary follicular fluid suggest that glucuronidation of 5alpha-reduced C19 steroids occurs in these tissues as well. In doping control, the ratio of androsterone/etiocholanone provides valuable information that allows the assignment of a urine specimen to a particular person or the identification of urine samples with identical steroid profiles; this is particularly important to detect attempts of urine manipulation including urine alteration and substitution. (PMID: 9188497, 17017935, 14643063, 12943709, 9699884, 17260133) [HMDB] C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones CONFIDENCE standard compound; INTERNAL_ID 2804 CONFIDENCE standard compound; INTERNAL_ID 4166

   

Boldione

(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-5,14-dione

C19H24O2 (284.1776)


Boldione is a direct precursor (prohormone) to the anabolic steroid boldenone (1,4-androstadiene-17beta-ol-3-one). It is advertised as a highly anabolic/androgenic compound promoting muscularity, enhancing strength and overall physical performance, and is available on the Internet and in health stores. Conflicting findings regarding the boldenone content of bovine faeces suggest it may be synthesized de novo in emitted faeces. Boldione is the oxidized form of boldenone, an this anabolic steroid is forbidden in EU countries in calves and bulls bred for meat production, and is illegally used as growth promoters, as they improve the growth and feed conversion in food producing animals. (PMID: 16449054, 16308875, 16244993) [HMDB] Boldione is a direct precursor (prohormone) to the anabolic steroid boldenone (1,4-androstadiene-17beta-ol-3-one). It is advertised as a highly anabolic/androgenic compound promoting muscularity, enhancing strength and overall physical performance, and is available on the Internet and in health stores. Conflicting findings regarding the boldenone content of bovine faeces suggest it may be synthesized de novo in emitted faeces. Boldione is the oxidized form of boldenone, an this anabolic steroid is forbidden in EU countries in calves and bulls bred for meat production, and is illegally used as growth promoters, as they improve the growth and feed conversion in food producing animals. (PMID: 16449054, 16308875, 16244993).

   

Testosterone glucuronide

(2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C25H36O8 (464.241)


Testosterone glucuronide is a natural human metabolite of testosterone. Testosterone is a steroid hormone from the androgen group. testosterone is primarily secreted in the testes of males and the ovaries of females although small amounts are secreted by the adrenal glands. It is the principal male sex hormone and an anabolic steroid. In both males and females, it plays key roles in health and well-being. There is a sex difference in the median values of testosterone glucuronide in the amniotic fluid specimens 15-19 wk gestation between female (median 160 pM, range 64-465 pM) and male (median 817 pM, range 68-3707 pM). This difference, when used in conjunction with amniotic fluid unconjugated testosterone values, increase the predictive accuracy of fetal sexing from 95.4 to 98.9\\\%. In human newborns and young infants, urinary testosterone sulfate is higher than glucuronide. The high sulfokinase activity in fetal and neonatal testes is more likely responsible for this phenomenon than an impaired glucuronizing capacity of the liver. Urinary excretion of testosterone glucuronide increases significantly during puberty. The level of testosterone glucuronide exceeds the level of unconjugated testosterone in human seminal plasma. Urinary testosterone glucuronide excretion is increased in women with virilizing adrenocortical tumors. Concentration of testosterone glucuronide in urine from women with breast tumor in urine samples is not different from patients with benign or malignant breast disease, either before or after the menopause. (PMID: 8327267, 3560942, 6246233, 871373, 133773, 947290) [HMDB] Testosterone glucuronide is a natural human metabolite of testosterone. Testosterone is a steroid hormone from the androgen group. Testosterone is primarily secreted in the testes of males and the ovaries of females although small amounts are secreted by the adrenal glands. It is the principal male sex hormone and an anabolic steroid. In both males and females, it plays key roles in health and well-being. There is a sex difference in the median values of testosterone glucuronide in the amniotic fluid specimens 15-19 wk gestation between female (median 160 pM, range 64-465 pM) and male (median 817 pM, range 68-3707 pM). This difference, when used in conjunction with amniotic fluid unconjugated testosterone values, increase the predictive accuracy of fetal sexing from 95.4 to 98.9\\\%. In human newborns and young infants, urinary testosterone sulfate is higher than glucuronide. The high sulfokinase activity in fetal and neonatal testes is more likely responsible for this phenomenon than an impaired glucuronizing capacity of the liver. Urinary excretion of testosterone glucuronide increases significantly during puberty. The level of testosterone glucuronide exceeds the level of unconjugated testosterone in human seminal plasma. Urinary testosterone glucuronide excretion is increased in women with virilizing adrenocortical tumors. Concentration of testosterone glucuronide in urine from women with breast tumor in urine samples is not different from patients with benign or malignant breast disease, either before or after the menopause. (PMID: 8327267, 3560942, 6246233, 871373, 133773, 947290).

   

Uridine diphosphate glucuronic acid

(2S,3S,4S,5R,6R)-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C15H22N2O18P2 (580.0343)


Uridine diphosphate glucuronic acid, also known as udpglucuronate or udp-D-glucuronic acid, is a member of the class of compounds known as pyrimidine nucleotide sugars. Pyrimidine nucleotide sugars are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Uridine diphosphate glucuronic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Uridine diphosphate glucuronic acid can be synthesized from alpha-D-glucuronic acid. Uridine diphosphate glucuronic acid can also be synthesized into UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid. Uridine diphosphate glucuronic acid can be found in a number of food items such as parsley, chervil, black mulberry, and malabar plum, which makes uridine diphosphate glucuronic acid a potential biomarker for the consumption of these food products. Uridine diphosphate glucuronic acid can be found primarily in human liver tissue. Uridine diphosphate glucuronic acid exists in all living species, ranging from bacteria to humans. In humans, uridine diphosphate glucuronic acid is involved in several metabolic pathways, some of which include etoposide metabolism pathway, estrone metabolism, tamoxifen action pathway, and androgen and estrogen metabolism. Uridine diphosphate glucuronic acid is also involved in several metabolic disorders, some of which include porphyria variegata (PV), glycogenosis, type III. cori disease, debrancher glycogenosis, 17-beta hydroxysteroid dehydrogenase III deficiency, and hereditary coproporphyria (HCP). Uridine diphosphate glucuronic acid is made from UDP-glucose by UDP-glucose 6-dehydrogenase (EC 1.1.1.22) using NAD+ as a cofactor. It is the source of the glucuronosyl group in glucuronosyltransferase reactions . Uridine diphosphate glucuronic acid is a nucleoside diphosphate sugar which serves as a source of glucuronic acid for polysaccharide biosynthesis. It may also be epimerized to UDP Iduronic acid, which donates Iduronic acid to polysaccharides. In animals, UDP glucuronic acid is used for formation of many glucosiduronides with various aglycones. The transfer of glucuronic acid from UDP-alpha-D-glucuronic acid onto a terminal galactose residue is done by beta1,3-glucuronosyltransferases, responsible for the completion of the protein-glycosaminoglycan linkage region of proteoglycans and of the HNK1 epitope of glycoproteins and glycolipids. In humans the enzyme galactose-beta-1,3-glucuronosyltransferase I completes the synthesis of the common linker region of glycosaminoglycans (GAGs) by transferring glucuronic acid (GlcA) onto the terminal galactose of the glycopeptide primer of proteoglycans. The GAG chains of proteoglycans regulate major biological processes such as cell proliferation and recognition, extracellular matrix deposition, and morphogenesis. (PMID:16815917). Acquisition and generation of the data is financially supported in part by CREST/JST.

   

Diisobutyl phthalate

1,2-Benzenedicarboxylic acid, 1,2-bis(2-methylpropyl) ester

C16H22O4 (278.1518)


Di-(2-methylpropyl)-phthalate, also known as dibp or isobutyl phthalate, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Di-(2-methylpropyl)-phthalate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Di-(2-methylpropyl)-phthalate can be found in kohlrabi, which makes di-(2-methylpropyl)-phthalate a potential biomarker for the consumption of this food product. Di-(2-methylpropyl)-phthalate can be found primarily in urine. Di-(2-methylpropyl)-phthalate is a non-carcinogenic (not listed by IARC) potentially toxic compound. Phthalate esters are endocrine disruptors. Animal studies have shown that they disrupt reproductive development and can cause a number of malformations in affected young, such as reduced anogenital distance (AGD), cryptorchidism, hypospadias, and reduced fertility. The combination of effects associated with phthalates is called phthalate syndrome’ (A2883) (T3DB). DIBP is an odorless plasticizer and has excellent heat and light stability. It is the lowest cost plasticizer for cellulose nitrate. DIBP has lower density and freezing point than DBP (dibutyl phthalate, CAS No.: 84-74-2). It has similar properties as dibutyl phthalate and can be used as a substitute for it. CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10016; ORIGINAL_PRECURSOR_SCAN_NO 10013 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10059; ORIGINAL_PRECURSOR_SCAN_NO 10056 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10032; ORIGINAL_PRECURSOR_SCAN_NO 10030 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10082; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9953; ORIGINAL_PRECURSOR_SCAN_NO 9950 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9952; ORIGINAL_PRECURSOR_SCAN_NO 9950

   

Uridine 5'-diphosphate

[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

C9H14N2O12P2 (404.0022)


Uridine 5-diphosphate, also known as 5-UDP, UDP or uridine diphosphoric acid, belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. UDP is also classified as a nucleotide diphosphate. It is an ester of pyrophosphoric acid with the nucleoside uridine. UDP consists of a pyrophosphate group, a pentose sugar ribose, and the nucleobase uracil. UDP exists in all living species, ranging from bacteria to plants to humans. In mammals UDP is an important factor in glycogenesis or the formation of glycogen in the liver. Before glucose can be stored as glycogen in the liver and muscles, the enzyme UDP-glucose pyrophosphorylase forms a UDP-glucose unit by combining glucose 1-phosphate with uridine triphosphate, cleaving a pyrophosphate ion in the process. Then, the enzyme glycogen synthase combines UDP-glucose units to form a glycogen chain. UDP is also an important extracellular pyrimidine signaling molecule that mediates diverse biological effects via P1 and P2 purinergic receptors, such as the uptake of thymidine and proliferation of gliomas. UDP plays a key role in the function of Uridine 5-diphospho-glucuronosyltransferases (UDP-glucuronosyltransferases, UGTs) which catalyze the transfer of the glucuronic acid component of UDP-glucuronic acid to a small hydrophobic molecule. UDP-Glucuronosyltransferases are responsible for the process of glucuronidation, a major part of phase II metabolism. The reaction catalyzed by UGT enzymes involves the addition of a glucuronic acid moiety to xenobiotics and is the most important pathway for the human bodys elimination of the most frequently prescribed drugs. It is also the major pathway for foreign chemical (dietary, environmental, pharmaceutical) removal for most drugs, dietary substances, toxins and endogenous substances. UGT is present in humans, other animals, plants, and bacteria. Famously, UGT enzymes are not present in the genus Felis (PMID: 10862526) and this accounts for a number of unusual toxicities in the cat family. Uridine-5-diphosphate, also known as udp or uridine 5-diphosphoric acid, is a member of the class of compounds known as pyrimidine ribonucleoside diphosphates. Pyrimidine ribonucleoside diphosphates are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. Uridine-5-diphosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Uridine-5-diphosphate can be found in a number of food items such as napa cabbage, lichee, tea leaf willow, and parsnip, which makes uridine-5-diphosphate a potential biomarker for the consumption of these food products. Uridine-5-diphosphate can be found primarily in blood, as well as in human placenta, prostate and thyroid gland tissues. Uridine-5-diphosphate exists in all living species, ranging from bacteria to humans. In humans, uridine-5-diphosphate is involved in several metabolic pathways, some of which include morphine action pathway, androgen and estrogen metabolism, estrone metabolism, and amino sugar metabolism. Uridine-5-diphosphate is also involved in several metabolic disorders, some of which include 17-beta hydroxysteroid dehydrogenase III deficiency, acute intermittent porphyria, beta ureidopropionase deficiency, and g(m2)-gangliosidosis: variant B, tay-sachs disease. Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from COVID-19 Disease Map, WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

3b,17b-Dihydroxyetiocholane

(2S,5S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14-diol

C19H32O2 (292.2402)


The unspecified form of the steroid, normally a major metabolite of testosterone with androgenic activity. It has been implicated as a regulator of gonadotropin secretion. [HMDB] The unspecified form of the steroid, normally a major metabolite of testosterone with androgenic activity. It has been implicated as a regulator of gonadotropin secretion.

   

Indan-1-ol

2,3-Dihydro-1H-inden-1-ol

C9H10O (134.0732)


Indan-1-ol is part of the Steroid hormone biosynthesis, and Arachidonic acid metabolism pathways. It is a substrate for: Aldo-keto reductase family 1 member C1, and Aldo-keto reductase family 1 member C3.

   

Dihydrotestosterone

(1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

C19H30O2 (290.2246)


Dihydrotestosterone is a potent androgenic metabolite of testosterone. Dihydrotestosterone (DHT) is generated by a 5-alpha reduction of testosterone. Unlike testosterone, DHT cannot be aromatized to estradiol therefore DHT is considered a pure androgenic steroid. -- Pubchem; Dihydrotestosterone (DHT) (INN: androstanolone) is a biologically active metabolite of the hormone testosterone, formed primarily in the prostate gland, testes, hair follicles, and adrenal glands by the enzyme 5-alpha-reductase by means of reducing the alpha 4,5 double-bond. Dihydrotestosterone belongs to the class of compounds called androgens, also commonly called androgenic hormones or testoids. DHT is thought to be approximately 30 times more potent than testosterone because of increased affinity to the androgen receptor. A potent androgenic metabolite of testosterone. Dihydrotestosterone (DHT) is generated by a 5-alpha reduction of testosterone. Unlike testosterone, DHT cannot be aromatized to estradiol therefore DHT is considered a pure androgenic steroid. -- Pubchem; Dihydrotestosterone (DHT) (INN: androstanolone) is a biologically active metabolite of the hormone testosterone, formed primarily in the prostate gland, testes, hair follicles, and adrenal glands by the enzyme 5-alpha-reductase by means of reducing the alpha 4,5 double-bond. Dihydrotestosterone belongs to the class of compounds called androgens, also commonly called androgenic hormones or testoids. DHT is thought to be approximately 30 times more potent than testosterone because of increased affinity to the androgen receptor. -- Wikipedia [HMDB] G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03B - Androgens > G03BB - 5-androstanon (3) derivatives A - Alimentary tract and metabolism > A14 - Anabolic agents for systemic use > A14A - Anabolic steroids > A14AA - Androstan derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone

   

Retinoyl b-glucuronide

1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]-β-D-glucopyranuronic acid O(15)-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]retinoic acid

C26H36O8 (476.241)


Retinoyl beta-glucuronide is a naturally occurring, biologically active metabolite of vitamin A. Although retinoyl beta-glucuronide is regarded as a detoxification product of retinoic acid, it plays several roles in the functions of vitamin A. It can serve as a source of retinoic acid, and it may be a vehicle for transport of retinoic acid to target tissues. Topically applied retinoyl beta-glucuronide is comparable in efficacy to retinoic acid in the treatment of acne in humans, without the same side effects. Retinoyl beta-glucuronide may or may not be teratogenic, depending on the mode of administration and the species in which it is used. It may be a valuable therapeutic compound for the treatment of skin disorders and certain types of cancers. [HMDB] Retinoyl beta-glucuronide is a naturally occurring, biologically active metabolite of vitamin A. Although retinoyl beta-glucuronide is regarded as a detoxification product of retinoic acid, it plays several roles in the functions of vitamin A. It can serve as a source of retinoic acid, and it may be a vehicle for transport of retinoic acid to target tissues. Topically applied retinoyl beta-glucuronide is comparable in efficacy to retinoic acid in the treatment of acne in humans, without the same side effects. Retinoyl beta-glucuronide may or may not be teratogenic, depending on the mode of administration and the species in which it is used. It may be a valuable therapeutic compound for the treatment of skin disorders and certain types of cancers. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

   

5a-androstane

5alpha-androstane

C19H32 (260.2504)


The 5alpha-stereoisomer of androstane.

   

Pregnanediol

(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

C21H36O2 (320.2715)


Pregnanediol is an endogenous human testosterone metabolite. It can be detected in the urine of adults and newborns in variable concentrations. Pregnanediol is abnormally elevated in patients with cytochrome P450 (P450C17, steroid 17alpha-monooxygenase, EC 1.14.99.9) oxidoreductase deficiency (Antley-Bixler syndrome, PORD, OMIM: 201750). Antley-Bixler syndrome is a multiple congenital malformation syndrome with craniosynostosis, radiohumeral synostosis, femoral bowing, choanal atresia or stenosis, joint contractures, urogenital abnormalities, and often early death. An assay of urinary pregnanediol excretion provides an accurate indication of outcome in threatened miscarriage in 74 - 93\\\% percent of cases. Pregnanediol is one of the most important markers of pregnenolone administration, which can potentially be abused by athletes to maintain an equilibration of the steroidal environment after sex steroids administrations. Patients with recurrent vulvovaginal candidiasis have significantly lower levels of urinary pregnanediol (PMID: 126703, 16608896, 16906539, 1191599, 2905284, 15763596, 10360427, 11159778, 16687200). Pregnanediol excretion is low in women with suspected placental insufficiency and in women with uterine fibroma. Pregnanediol levels can change in endocrine disturbances such as hirsutism or Cushings syndrome, depending on the stage of the disease. Pregnanediol has been tried as a more reliable compound to measure in screening of urinary steroids when suspecting doping, due to its not significant isotopic fractionation that could lead to false positive results in anti-doping testing. 13C-Enrichment caused by a diet change might be a reason of concern in athletes that move around between places and might have a considerable change of diet between competitions. In contrast to the results obtained with the carbon isotopic ratio, the profiling of urinary testosterone/epitestosterone (T/E) ratios is found to be unaffected by a diet change (PMID: 16338181, 5172227, 13636945, 14440289). Pregnanediol is an endogenous human testosterone metabolite. It can be detected in adults and newborns urine in variable concentrations. Pregnanediol is abnormally elevated in patients with cytochrome P450 (P450C17, steroid 17alpha-monooxygenase, EC 1.14.99.9) oxidoreductase deficiency (Antley-Bixler syndrome, PORD, OMIM 201750). Antley-Bixler syndrome is a multiple congenital malformation syndrome with craniosynostosis, radiohumeral synostosis, femoral bowing, choanal atresia or stenosis, joint contractures, urogenital abnormalities and, often, early death. An assay of urinary pregnanediol excretion provides an accurate indication of outcome in threatened abortion in 74 - 93\\\% per cent of cases. Pregnanediol is one of the most important markers of pregnenolone administration, which can potentially be abused by athletes to maintain an equilibration of the steroidal environment after sex steroids administrations. Patients with recurrent vulvovaginal candidiasis have significantly lower levels of urinary pregnanediol. (PMID: 126703, 16608896, 16906539, 1191599, 2905284, 15763596, 10360427, 11159778, 16687200) [HMDB] C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Pregnanediol is the major metabolite of progesterone and can be excreted via urine. Pregnanediol offers an indirect way to measure progesterone levels in vivo[1].

   

Sulfinpyrazone

4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

C23H20N2O3S (404.1195)


Sulfinpyrazone is only found in individuals that have used or taken this drug. It is a uricosuric drug that is used to reduce the serum urate levels in gout therapy. It lacks anti-inflammatory, analgesic, and diuretic properties. [PubChem]Sulfinpyrazone is an oral uricosuric agent (pyrazolone derivative) used to treat chronic or intermittent gouty arthritis. Sulfinpyrazone competitively inhibits the reabsorption of uric acid at the proximal convoluted tubule, thereby facilitating urinary excretion of uric acid and decreasing plasma urate concentrations. This is likely done through inhibition of the urate anion transporter (hURAT1) as well as the human organic anion transporter 4 (hOAT4). Sulfinpyrazone is not intended for the treatment of acute attacks because it lacks therapeutically useful analgesic and anti-inflammatory effects. Sulfinpyrazone and its sulfide metabolite possess COX inhibitory effects. Sulfinpyrazone has also been shown to be a UDP-glucuronsyltransferase inhibitor and a very potent CYP2C9 inhibitor. Sulfinpyrazone is also known to be a cystic fibrosis transmembrane conductance regulator (CFTR) inhibitor as well as an inhibitor of several multridrug resistance proteins (MRPs). M - Musculo-skeletal system > M04 - Antigout preparations > M04A - Antigout preparations > M04AB - Preparations increasing uric acid excretion D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents C26170 - Protective Agent > C921 - Uricosuric Agent

   

Methyl-tert-butyl ether

Methyl 1,1-dimethylethyl ether

C5H12O (88.0888)


Methyl-tert-butyl ether, also known as tert-butyl methyl ether, methyl t-butyl ether or MTBE, is classified as a member of the dialkyl ethers. Dialkyl ethers are organic compounds containing the dialkyl ether functional group, with the formula ROR, where R and R are alkyl groups. Methyl-tert-butyl ether is considered to be soluble (in water) and basic. It is used as a gasoline additive. Exposure may occur by breathing air contaminated with auto exhaust or gasoline fumes while refueling autos. Respiratory irritation, dizziness, and disorientation have been reported by some motorists and occupationally exposed workers. Acute (short-term) exposure of humans to methyl tert-butyl ether also has occurred during its use as a medical treatment to dissolve cholesterol gallstones. Chronic (long-term) inhalation exposure to methyl-tert-butyl ether has resulted in central nervous system (CNS) effects, respiratory irritation, liver and kidney effects, and decreased body weight gain in animals. United States Environmental Protection Agency has not classified methyl-tert-butyl ether with respect to potential carcinogenicity. (ChemoSummarizer) D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D002273 - Carcinogens

   

N'-nitrosonornicotine

3-(1-nitrosopyrrolidin-2-yl)pyridine

C9H11N3O (177.0902)


N-nitrosonornicotine belongs to the family of Pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. D009676 - Noxae > D002273 - Carcinogens

   

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone

4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one

C10H13N3O2 (207.1008)


4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (also known as NNK) is a potent tobacco-specific nitrosamine derived from nicotine. It plays a key role in human tobacco-related cancers (PMID:24830349). NNK is found in cured tobacco and is also produced during its burning or combustion in cigarettes. NNK is abundantly present in cigarette smoke (20-280 ng/cigarette). Electronic cigarettes (e-cigarettes) do not convert nicotine to NNK due to their lower operating temperatures. NNK is a procarcinogen. This means it must be activated by cytochrome P450 enzymes (CYP2A6 and CYP2B6) to become a carcinogen (PMID:24830349). NNK can also be activated by myeloperoxidase (MPO) and epoxide hydrolase (EPHX1). All activation processes lead to the formation of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol from NNK, which is called NNAL (PMID:24830349). NNAL can be detoxified via glucuronidation via glucuronidases. Once NNK is activated to NNAL, this compound initiates a cascade of signalling pathways (for example ERK1/2, NFκB, PI3K/Akt, MAPK, FasL, K-ras), resulting in uncontrolled cellular proliferation and tumorigenesis. NNK is known as a mutagen and can cause point mutations that affect cell growth proliferation and differentiation. NNK also targets the SULT1A1, TGF-beta, and angiotensin II genes. NNK plays a key role in gene silencing, gene modification, and carcinogenesis. NNK has been implicated in tumour promotion by activating nicotinic acetylcholine receptors (nAChRs) and β-adrenergic receptors (β-AdrRs), leading to downstream activation of parallel signal transduction pathways that facilitate tumour progression (PMID:24830349). Antioxidants such as EGCG (from green tea) inhibit lung tumorigenesis by NNK. 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) is a potent tobacco-specific nitrosamine in animals. It has been suggested to play a role in human tobacco-related cancers. P450 1A2 catalyzed the formation of keto alcohol and 4-oxo-1-(3-pyridyl)-1-butanone (keto aldehyde) from NNK, with the keto alcohol being the major metabolite. Phenethyl isothiocyanate (PEITC0 is an effective inhibitor of the carcinogenicity or toxicity of chemicals that are activated by P450 1A2.( PMID: 8625495) [HMDB] D009676 - Noxae > D002273 - Carcinogens

   

Endoxifen

4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

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)

   

Oxazepam

7-chloro-3-hydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

C15H11ClN2O2 (286.0509)


Oxazepam is only found in individuals that have used or taken this drug. It is an intermediate-acting benzodiazepine used to treat alcohol withdrawal and anxiety disorders. It is a metabolite of diazepam, prazepam, temazepam, and clorazepate, and has moderate amnesic, anxiolytic, anticonvulsant, hypnotic, sedative, and skeletal muscle relaxant properties compared to other benzodiazepines (Wikipedia). Like other benzodiazepines, oxazepam exerts its anxiolytic effects by potentiating the effect of gamma-aminobutyric acid (GABA) on GABA-A receptors through a cooperative mechanism of action. GABA receptors are ionotropic chloride-linked channel receptors that produce inhibitory postsynaptic potentials. When activated by GABA, the GABA receptor/chloride ionophore complex undergoes a conformational change that allows the passage of chloride ions through the channel. Benzodiazepines are believed to exert their effect by increasing the effect of GABA at its receptor. Benzodiazepine binding increases chloride conductance in the presence of GABA by increasing the frequency at which the channel opens. In contrast, barbiturates increase chloride conductance in the presence of GABA by prolonging the time in which the channel remains open. There are 18 subtypes of the GABA receptor subunits. The α2 subunit of the α2β3γ2 receptor complex is thought to mediate anxiolytic effects while the α1 subunit of the α1β2γ2 receptor complex is thought to mediate sedative, anticonvulsant, and anterograde amnesia effects. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent

   

3a,20b-Pregnanediol

(1S,2S,5R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

C21H36O2 (320.2715)


C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone Complex steroid in human breast milk that inhibits hepatic glucuronyl transferase (PMID: 4246186). Complex steroid in human breast milk that inhibits hepatic glucuronyl transferase (4246186) [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Pregnanediol is the major metabolite of progesterone and can be excreted via urine. Pregnanediol offers an indirect way to measure progesterone levels in vivo[1].

   

Uridine

Uridine

C9H12N2O6 (244.0695)


C26170 - Protective Agent > C2459 - Chemoprotective Agent > C2080 - Cytoprotective Agent COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Uridine (β-Uridine) is a glycosylated pyrimidine-analog containing uracil attached to a ribose ring (or more specifically, aribofuranose) via a β-N1-glycosidic bond. Uridine (β-Uridine) is a glycosylated pyrimidine-analog containing uracil attached to a ribose ring (or more specifically, aribofuranose) via a β-N1-glycosidic bond. Uridine (β-Uridine) is a glycosylated pyrimidine-analog containing uracil attached to a ribose ring (or more specifically, aribofuranose) via a β-N1-glycosidic bond.

   

C11:0

Hendecanoic acid

C11H22O2 (186.162)


C254 - Anti-Infective Agent > C514 - Antifungal Agent Undecanoic acid (Undecanoate) is a monocarboxylic acid with antimycotic property, which inhibits the production of exocellular keratinase, lipase and the biosynthesis of several phospholipids in T. rubrum[1]. Undecanoic acid (Undecanoate) is a monocarboxylic acid with antimycotic property, which inhibits the production of exocellular keratinase, lipase and the biosynthesis of several phospholipids in T. rubrum[1].

   

Isoferulic acid

3-Hydroxy-4-methoxycinnamic acid, predominantly trans, 97\\%

C10H10O4 (194.0579)


Isoferulic acid (CAS: 537-73-5) is a chlorogenic acid (CGA). CGAs are formed by the esterification of hydroxycinnamic acids (e.g. caffeic acid, ferulic acid, and p-coumaric acid) with quinic acid. CGAs are abundant phenolic compounds in coffee, with caffeoylquinic (CQA), feruloylquinic (FQA), and dicaffeoylquinic (diCQA) acids being the major subclasses, and coffee is the most consumed food product in the world. Isoferulic acid is present in normal human urine in concentrations of 0.05-2.07 umol/mmol creatinine at baseline, and reaches 0.2-9.6 umol/mmol creatinine in four hours after a cup of coffee, with a large inter-individual variation (PMID:17884997). Isoferulic acid is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has a role as a metabolite, a biomarker and an antioxidant. Isoferulic acid is a natural product found in Sibiraea angustata, Astragalus onobrychis, and other organisms with data available. See also: Black Cohosh (part of); Ipomoea aquatica leaf (part of). It is used as a food additive; listed in the EAFUS Food Additive Database (Jan 2001) Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. trans-Isoferulic acid (trans-3-Hydroxy-4-methoxycinnamic acid) is an aromatic acid isolated from the roots of Clematis florida var. plena. trans-Isoferulic acid exhibits anti-inflammatory activity[1].trans-isoferulic acid suppresses NO and PGE2 production through the induction of Nrf2-dependent heme oxygenase-1 (HO-1)[2]. trans-Isoferulic acid (trans-3-Hydroxy-4-methoxycinnamic acid) is an aromatic acid isolated from the roots of Clematis florida var. plena. trans-Isoferulic acid exhibits anti-inflammatory activity[1].trans-isoferulic acid suppresses NO and PGE2 production through the induction of Nrf2-dependent heme oxygenase-1 (HO-1)[2].

   

Fargesin

1H,3H-FURO(3,4-C)FURAN, 1.ALPHA.-(3,4-DIMETHOXYPHENYL)-3A.BETA.,4,6,6A.BETA.-TETRAHYDRO-4.BETA.-((3,4-METHYLENEDIOXY)PHENYL)-

C21H22O6 (370.1416)


Fargesin is a lignan. Planinin is a natural product found in Piper mullesua and Magnolia coco with data available. (+/-)-Fargesin is a natural product found in Piper mullesua, Aristolochia cymbifera, and other organisms with data available. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3]. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3].

   

Isoferulic acid

3-Hydroxy-4-methoxycinnamic acid, predominantly trans, 97\\%

C10H10O4 (194.0579)


Isoferulic acid (CAS: 537-73-5) is a chlorogenic acid (CGA). CGAs are formed by the esterification of hydroxycinnamic acids (e.g. caffeic acid, ferulic acid, and p-coumaric acid) with quinic acid. CGAs are abundant phenolic compounds in coffee, with caffeoylquinic (CQA), feruloylquinic (FQA), and dicaffeoylquinic (diCQA) acids being the major subclasses, and coffee is the most consumed food product in the world. Isoferulic acid is present in normal human urine in concentrations of 0.05-2.07 umol/mmol creatinine at baseline, and reaches 0.2-9.6 umol/mmol creatinine in four hours after a cup of coffee, with a large inter-individual variation (PMID:17884997). Isoferulic acid is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has a role as a metabolite, a biomarker and an antioxidant. Isoferulic acid is a natural product found in Sibiraea angustata, Astragalus onobrychis, and other organisms with data available. See also: Black Cohosh (part of); Ipomoea aquatica leaf (part of). A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It is used as a food additive; listed in the EAFUS Food Additive Database (Jan 2001) Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. trans-Isoferulic acid (trans-3-Hydroxy-4-methoxycinnamic acid) is an aromatic acid isolated from the roots of Clematis florida var. plena. trans-Isoferulic acid exhibits anti-inflammatory activity[1].trans-isoferulic acid suppresses NO and PGE2 production through the induction of Nrf2-dependent heme oxygenase-1 (HO-1)[2]. trans-Isoferulic acid (trans-3-Hydroxy-4-methoxycinnamic acid) is an aromatic acid isolated from the roots of Clematis florida var. plena. trans-Isoferulic acid exhibits anti-inflammatory activity[1].trans-isoferulic acid suppresses NO and PGE2 production through the induction of Nrf2-dependent heme oxygenase-1 (HO-1)[2].

   

(+)-Fargesin

2-(3,4-Dimethoxyphenyl)-6-(3,4-methylenedioxyphenyl)-3,7-dioxabicyclo(3,3,0)octane

C21H22O6 (370.1416)


Constituent of Artemisia absinthium (wormwood). (+)-Fargesin is found in alcoholic beverages and herbs and spices. (+)-Spinescin is found in herbs and spices. (+)-Spinescin is a constituent of sassafras root. Kobusin is a bisepoxylignan isolated from the Pnonobio biondii Pamp. Kobusin is an activator of CFTR and CaCCgie chloride channels and a inhibitor of ANO1/CaCC (calcium-activated chloride channel) channel[1][2]. Kobusin is a bisepoxylignan isolated from the Pnonobio biondii Pamp. Kobusin is an activator of CFTR and CaCCgie chloride channels and a inhibitor of ANO1/CaCC (calcium-activated chloride channel) channel[1][2].

   

Licoricidin

4- [ (3R) -7-Hydroxy-5-methoxy-6- (3-methylbut-2-enyl) -3,4-dihydro-2H-chromen-3-yl] -2- (3-methylbut-2-enyl) benzene-1,3-diol

C26H32O5 (424.225)


Licoricidin is a member of the class of hydroxyisoflavans that is R-isoflavan with hydroxy groups at positions 7, 2 and 4, a methoxy group at position 5 and prenyl groups at positions 6 and 3. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan. Licoricidin is a natural product found in Glycyrrhiza, Glycyrrhiza glabra, and other organisms with data available. See also: Glycyrrhiza uralensis Root (part of). A member of the class of hydroxyisoflavans that is R-isoflavan with hydroxy groups at positions 7, 2 and 4, a methoxy group at position 5 and prenyl groups at positions 6 and 3. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity.

   

Exemestane

Exemestane

C20H24O2 (296.1776)


L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BG - Aromatase inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D047072 - Aromatase Inhibitors C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents CONFIDENCE standard compound; INTERNAL_ID 2242 CONFIDENCE standard compound; INTERNAL_ID 8738

   

Scopoletin

Scopoletin

C10H8O4 (192.0423)


relative retention time with respect to 9-anthracene Carboxylic Acid is 0.636 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.637 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.629 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.631 IPB_RECORD: 1582; CONFIDENCE confident structure Scopoletin is an inhibitor of acetylcholinesterase (AChE). Scopoletin is an inhibitor of acetylcholinesterase (AChE).

   

Stanolone

17beta-hydroxy-androstan-3-one

C19H30O2 (290.2246)


G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03B - Androgens > G03BB - 5-androstanon (3) derivatives A - Alimentary tract and metabolism > A14 - Anabolic agents for systemic use > A14A - Anabolic steroids > A14AA - Androstan derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone CONFIDENCE standard compound; INTERNAL_ID 2805 Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

   

Androsterone

Androsterone

C19H30O2 (290.2246)


An androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone . C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

   

Hymecromone

7-HYDROXY-4-METHYLCOUMARIN

C10H8O3 (176.0473)


CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3335; ORIGINAL_PRECURSOR_SCAN_NO 3333 A - Alimentary tract and metabolism > A05 - Bile and liver therapy > A05A - Bile therapy COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3322; ORIGINAL_PRECURSOR_SCAN_NO 3320 CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3312; ORIGINAL_PRECURSOR_SCAN_NO 3309 CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3317; ORIGINAL_PRECURSOR_SCAN_NO 3316 CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3331; ORIGINAL_PRECURSOR_SCAN_NO 3329 CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3329; ORIGINAL_PRECURSOR_SCAN_NO 3326 CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7326; ORIGINAL_PRECURSOR_SCAN_NO 7323 CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7324; ORIGINAL_PRECURSOR_SCAN_NO 7320 CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7332; ORIGINAL_PRECURSOR_SCAN_NO 7328 CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7358; ORIGINAL_PRECURSOR_SCAN_NO 7356 CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7358; ORIGINAL_PRECURSOR_SCAN_NO 7355 CONFIDENCE standard compound; INTERNAL_ID 967; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7342; ORIGINAL_PRECURSOR_SCAN_NO 7340 CONFIDENCE standard compound; INTERNAL_ID 207; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3396; ORIGINAL_PRECURSOR_SCAN_NO 3391 CONFIDENCE standard compound; INTERNAL_ID 207; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3389; ORIGINAL_PRECURSOR_SCAN_NO 3387 CONFIDENCE standard compound; INTERNAL_ID 207; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3360; ORIGINAL_PRECURSOR_SCAN_NO 3358 CONFIDENCE standard compound; INTERNAL_ID 207; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3383; ORIGINAL_PRECURSOR_SCAN_NO 3380 CONFIDENCE standard compound; INTERNAL_ID 207; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3365; ORIGINAL_PRECURSOR_SCAN_NO 3363 CONFIDENCE standard compound; INTERNAL_ID 207; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3363; ORIGINAL_PRECURSOR_SCAN_NO 3361 CONFIDENCE standard compound; INTERNAL_ID 207; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7291; ORIGINAL_PRECURSOR_SCAN_NO 7286 CONFIDENCE standard compound; INTERNAL_ID 207; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7335; ORIGINAL_PRECURSOR_SCAN_NO 7331 CONFIDENCE standard compound; INTERNAL_ID 207; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7307; ORIGINAL_PRECURSOR_SCAN_NO 7303 CONFIDENCE standard compound; INTERNAL_ID 207; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7337; ORIGINAL_PRECURSOR_SCAN_NO 7335 CONFIDENCE standard compound; INTERNAL_ID 207; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7336; ORIGINAL_PRECURSOR_SCAN_NO 7332 CONFIDENCE standard compound; INTERNAL_ID 4193 4-Methylumbelliferone is a hyaluronic acid biosynthesis inhibitor with antitumoral and antimetastatic effects. 4-Methylumbelliferone is a hyaluronic acid biosynthesis inhibitor with antitumoral and antimetastatic effects.

   

Nandrolone

17beta-hydroxy-19-nor-4-androsten-3-one

C18H26O2 (274.1933)


A - Alimentary tract and metabolism > A14 - Anabolic agents for systemic use > A14A - Anabolic steroids > A14AB - Estren derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens A 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid S - Sensory organs > S01 - Ophthalmologicals

   

Scoparone

6,7-dimethoxycoumarin

C11H10O4 (206.0579)


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

   

Uridine

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

C9H12N2O6 (244.0695)


C26170 - Protective Agent > C2459 - Chemoprotective Agent > C2080 - Cytoprotective Agent COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; DRTQHJPVMGBUCF_STSL_0179_Uridine_8000fmol_180506_S2_LC02_MS02_83; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.088 Uridine (β-Uridine) is a glycosylated pyrimidine-analog containing uracil attached to a ribose ring (or more specifically, aribofuranose) via a β-N1-glycosidic bond. Uridine (β-Uridine) is a glycosylated pyrimidine-analog containing uracil attached to a ribose ring (or more specifically, aribofuranose) via a β-N1-glycosidic bond. Uridine (β-Uridine) is a glycosylated pyrimidine-analog containing uracil attached to a ribose ring (or more specifically, aribofuranose) via a β-N1-glycosidic bond.

   

niflumic acid

niflumic acid

C13H9F3N2O2 (282.0616)


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

   

mefenamic acid

mefenamic acid

C15H15NO2 (241.1103)


M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AG - Fenamates D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

   

Ureidopropionic acid

N-Carbamoyl-beta-alanine

C4H8N2O3 (132.0535)


A beta-alanine derivative that is propionic acid bearing a ureido group at position 3. Ureidopropionic acid, also known as 3-ureidopropionate or N-carbamoyl-beta-alanine, is a member of the class of compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Ureidopropionic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Ureidopropionic acid can be found in a number of food items such as brussel sprouts, cascade huckleberry, common sage, and atlantic herring, which makes ureidopropionic acid a potential biomarker for the consumption of these food products. Ureidopropionic acid can be found primarily in blood, cerebrospinal fluid (CSF), feces, and urine. In humans, ureidopropionic acid is involved in a couple of metabolic pathways, which include beta-alanine metabolism and pyrimidine metabolism. Ureidopropionic acid is also involved in several metabolic disorders, some of which include MNGIE (mitochondrial neurogastrointestinal encephalopathy), dihydropyrimidinase deficiency, UMP synthase deficiency (orotic aciduria), and gaba-transaminase deficiency. Ureidopropionic acid (3-Ureidopropionic acid) is an intermediate in the metabolism of uracil.

   

UNDECANOIC ACID

UNDECANOIC ACID

C11H22O2 (186.162)


A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series. C254 - Anti-Infective Agent > C514 - Antifungal Agent Undecanoic acid (Undecanoate) is a monocarboxylic acid with antimycotic property, which inhibits the production of exocellular keratinase, lipase and the biosynthesis of several phospholipids in T. rubrum[1]. Undecanoic acid (Undecanoate) is a monocarboxylic acid with antimycotic property, which inhibits the production of exocellular keratinase, lipase and the biosynthesis of several phospholipids in T. rubrum[1].

   

diclofenac

diclofenac

C14H11Cl2NO2 (295.0167)


M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors D - Dermatologicals

   

Uridine diphosphate glucuronic acid

Uridine diphosphate glucuronic acid

C15H22N2O18P2 (580.0343)


   

1-INDANOL

2,3-Dihydro-1H-inden-1-ol

C9H10O (134.0732)


   

Planinin

5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

C21H22O6 (370.1416)


   

ST 27:4;O3

(25R)-5alpha,8alpha-epidioxy-24R,26-cyclo-cholest-6,22E-dien-3beta-ol

C27H40O3 (412.2977)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid

   

ST 19:0

5alpha-androstane

C19H32 (260.2504)


   

ST 26:3;O3

17-heptanoyl-17beta-hydroxyandrost-4-en-3-one

C26H40O3 (400.2977)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid

   

Pregnanediol

5beta-Pregnane-3alpha,20alpha-diol

C21H36O2 (320.2715)


C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Pregnanediol is the major metabolite of progesterone and can be excreted via urine. Pregnanediol offers an indirect way to measure progesterone levels in vivo[1].

   

Scopoletol

2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9CI)

C10H8O4 (192.0423)


Scopoletin is an inhibitor of acetylcholinesterase (AChE). Scopoletin is an inhibitor of acetylcholinesterase (AChE).

   

Hatcol DIBP

(C4-C13) Branched alkyl alcohols, phthalic anhydride ester

C16H22O4 (278.1518)


   

AI3-02280

4-02-00-01068 (Beilstein Handbook Reference)

C11H22O2 (186.162)


C254 - Anti-Infective Agent > C514 - Antifungal Agent Undecanoic acid (Undecanoate) is a monocarboxylic acid with antimycotic property, which inhibits the production of exocellular keratinase, lipase and the biosynthesis of several phospholipids in T. rubrum[1]. Undecanoic acid (Undecanoate) is a monocarboxylic acid with antimycotic property, which inhibits the production of exocellular keratinase, lipase and the biosynthesis of several phospholipids in T. rubrum[1].

   

Isoscopoletin

2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-

C10H8O4 (192.0423)


Isoscopoletin is a hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. It has a role as a plant metabolite. It is a hydroxycoumarin and an aromatic ether. It is functionally related to an esculetin. Isoscopoletin is a natural product found in Clausena dunniana, Olea capensis, and other organisms with data available. A hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. Isoscopoletin, also known as 6-hydroxy-7-methoxycoumarin or 7-methoxyesculetin, is a member of the class of compounds known as hydroxycoumarins. Hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. Isoscopoletin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isoscopoletin can be found in coriander and eggplant, which makes isoscopoletin a potential biomarker for the consumption of these food products. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2].

   

LM-94

5-18-01-00439 (Beilstein Handbook Reference)

C10H8O3 (176.0473)


A - Alimentary tract and metabolism > A05 - Bile and liver therapy > A05A - Bile therapy COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 4-Methylumbelliferone is a hyaluronic acid biosynthesis inhibitor with antitumoral and antimetastatic effects. 4-Methylumbelliferone is a hyaluronic acid biosynthesis inhibitor with antitumoral and antimetastatic effects.

   

Scoparon

5-18-03-00204 (Beilstein Handbook Reference)

C11H10O4 (206.0579)


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

   

Androstane

(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C19H32 (260.2504)


   

537-73-5

3-Hydroxy-4-methoxycinnamic acid, predominantly trans

C10H10O4 (194.0579)


Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. Isoferulic acid (3-Hydroxy-4-methoxycinnamic acid) is a cinnamic acid derivative that has antidiabetic activity. Isoferulic acid binds to and activates α1-adrenergic receptors (IC50=1.4 μM) to enhance secretion of β-endorphin (EC50=52.2 nM) and increase glucose use. Isoferulic acid also has anti-influenza virus activities. trans-Isoferulic acid (trans-3-Hydroxy-4-methoxycinnamic acid) is an aromatic acid isolated from the roots of Clematis florida var. plena. trans-Isoferulic acid exhibits anti-inflammatory activity[1].trans-isoferulic acid suppresses NO and PGE2 production through the induction of Nrf2-dependent heme oxygenase-1 (HO-1)[2]. trans-Isoferulic acid (trans-3-Hydroxy-4-methoxycinnamic acid) is an aromatic acid isolated from the roots of Clematis florida var. plena. trans-Isoferulic acid exhibits anti-inflammatory activity[1].trans-isoferulic acid suppresses NO and PGE2 production through the induction of Nrf2-dependent heme oxygenase-1 (HO-1)[2].

   

sulfinpyrazone

(+/-)-Sulfinpyrazone

C23H20N2O3S (404.1195)


M - Musculo-skeletal system > M04 - Antigout preparations > M04A - Antigout preparations > M04AB - Preparations increasing uric acid excretion D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents C26170 - Protective Agent > C921 - Uricosuric Agent

   

Testosterone Enanthate

Testosterone Enanthate

C26H40O3 (400.2977)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid

   

Androsta-1,4-diene-3,17-dione

Androsta-1,4-diene-3,17-dione

C19H24O2 (284.1776)


   

Uridine-5-diphosphate

Uridine-5-diphosphate

C9H14N2O12P2 (404.0022)


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

   

Methyl tert-butyl ether

Methyl tert-butyl ether

C5H12O (88.0888)


An ether having methyl and tert-butyl as the two alkyl components. D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D002273 - Carcinogens

   

nnk

4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone

C10H13N3O2 (207.1008)


D009676 - Noxae > D002273 - Carcinogens

   

N-Nitrosonornicotine

3-(1-nitrosopyrrolidin-2-yl)pyridine

C9H11N3O (177.0902)


D009676 - Noxae > D002273 - Carcinogens

   

DICYCLOHEXYL PHTHALATE

DICYCLOHEXYL PHTHALATE

C20H26O4 (330.1831)


   

DIISOBUTYL PHTHALATE

DIISOBUTYL PHTHALATE

C16H22O4 (278.1518)


   

Testosterone glucuronide

17beta-hydroxyandrost-4-en-3-one 3-D-glucuronide

C25H36O8 (464.241)


A steroid glucosiduronic that is testosterone carrying a glucosiduronic acid residue at position 17. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

Endoxifen

4-Hydroxy-N-desmethyltamoxifen

C25H27NO2 (373.2042)


   

Androsterone glucuronide

3alpha-hydroxy-5alpha-androstan-17-one 3-D-glucuronide

C25H38O8 (466.2567)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

(+)-Fargesin

(+)-Fargesin

C21H22O6 (370.1416)