Exact Mass: 356.1022
Exact Mass Matches: 356.1022
Found 500 metabolites which its exact mass value is equals to given mass value 356.1022,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Gentiopicrin
Gentiopicrin is a glycoside. Gentiopicroside is a natural product found in Aster auriculatus, Exacum affine, and other organisms with data available. See also: Centaurium erythraea whole (part of). Gentiopicroside. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=20831-76-9 (retrieved 2024-07-01) (CAS RN: 20831-76-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Gentiopicroside, a naturally occurring iridoid glycoside, inhibits P450 activity, with an IC50 and a Ki of 61 μM and 22.8 μM for CYP2A6; Gentiopicroside has anti-inflammatoryand antioxidative effects. Gentiopicroside, a naturally occurring iridoid glycoside, inhibits P450 activity, with an IC50 and a Ki of 61 μM and 22.8 μM for CYP2A6; Gentiopicroside has anti-inflammatoryand antioxidative effects.
trans-p-Feruloyl-beta-D-glucopyranoside
Trans-p-feruloyl-beta-d-glucopyranoside, also known as 1-feruloyl-D-glucose, is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. Trans-p-feruloyl-beta-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-p-feruloyl-beta-d-glucopyranoside can be found in a number of food items such as green bell pepper, pepper (c. annuum), yellow bell pepper, and orange bell pepper, which makes trans-p-feruloyl-beta-d-glucopyranoside a potential biomarker for the consumption of these food products. 1-O-feruloyl-beta-D-glucose is a beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a cinnamate ester, a member of phenols and an aromatic ether. It is functionally related to a ferulic acid. 1-O-feruloyl-beta-D-glucose is a natural product found in Balanophora japonica, Linaria japonica, and other organisms with data available. Lavandoside is an active compound found from Lavandula spica flowers[1].
Pioglitazone
Pioglitazone is used for the treatment of diabetes mellitus type 2. Pioglitazone selectively stimulates nuclear receptor peroxisone proliferator-activated receptor gamma (PPAR-gamma). It modulates the transcription of the insulin-sensitive genes involved in the control of glucose and lipid metabolism in the lipidic, muscular tissues and in the liver. A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BG - Thiazolidinediones C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C98241 - Thiazolidinedione Antidiabetic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D007004 - Hypoglycemic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Pioglitazone (U 72107) is an orally active and selective PPARγ (peroxisome proliferator-activated receptor) agonist with high affinity binding to the PPARγ ligand-binding domain with EC50 of 0.93 and 0.99 μM for human and mouse PPARγ, respectively. Pioglitazone can be used in diabetes research[2][3][4].
Sulindac
Sulindac is a nonsteroidal anti-inflammatory agent (NSAIA) of the arylalkanoic acid class that is marketed in the U.S. by Merck as Clinoril. Like other NSAIAs, it may be used in the treatment of acute or chronic inflammatory conditions. Sulindac is a prodrug, derived from sulfinylindene, that is converted in vivo to an active sulfide compound by liver enzymes. The sulfide metabolite then undergoes enterohepatic circulation; it is excreted in the bile and then reabsorbed from the intestine. This is thought to help maintain constant blood levels with reduced gastrointestinal side effects. Some studies have shown sulindac to be relatively less irritating to the stomach than other NSAIAs except for drugs of the cyclooxygenase-2 (COX-2) inhibitor class. The exact mechanism of its NSAIA properties is unknown, but it is thought to act on enzymes COX-1 and COX-2, inhibiting prostaglandin synthesis. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor > C2127 - cGMP Phosphodiesterase Inhibitor D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents KEIO_ID S054; [MS2] KO009077 KEIO_ID S054; [MS3] KO009079 D004791 - Enzyme Inhibitors KEIO_ID S054
Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators
Penicillin g sodium
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic
Ferulic acid 4-glucoside
Ferulic acid 4-glucoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Ferulic acid 4-glucoside is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Ferulic acid 4-glucoside can be found in a number of food items such as redcurrant, gooseberry, highbush blueberry, and blackcurrant, which makes ferulic acid 4-glucoside a potential biomarker for the consumption of these food products. (2E)-3-[4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl]acrylic acid is a glycoside. (E)-4-Hydroxy-3-methoxycinnamic acid 4-O-|A-D-glucopyranoside is a natural product found in Ribes uva-crispa, Aristolochia kaempferi, and other organisms with data available. Lavandoside is an active compound found from Lavandula spica flowers[1].
1-O-Feruloylglucose
1-O-Feruloylglucose is found in green vegetables. 1-O-Feruloylglucose is present in Solanum, Raphanus, etc. species.
4-O-alpha-D-Glucopyranuronosyl-D-galactose
4-O-alpha-D-Galactopyranuronosyl-D-galactose is a constituent of Sterculia urens (karaya gum). Constituent of Sterculia urens (karaya gum)
2-O-beta-D-Glucopyranuronosyl-D-mannose
Present as a structural unit in plant gums, e.g. damson (Prunus insitia), cherry (Prunus cerasus), Anogeissus lattifolia (gum ghatti). 2-O-beta-D-Glucopyranuronosyl-D-mannose is found in fruits. 2-O-beta-D-Glucopyranuronosyl-D-mannose is found in fruits. Present as a structural unit in plant gums, e.g. damson (Prunus insitia), cherry (Prunus cerasus), Anogeissus lattifolia (gum ghatti).
beta-D-Glucopyranose, 6-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-
Acaciabiuronic acid
Acaciabiuronic acid is found in cereals and cereal products. Probably the commonest aldobiouronic acid present as a structural unit in plant gums. It is isolated from partial acid hydrolysates from the following plants; black wattle (Acacia mollissima), Acacia senegal, Acacia pycnantha, Acacia karroo, Acacia cyanophylla, egg plum (Prunus domestica), almond (Prunus amygdalus), peach (Prunus persica), Anogeissus lattifolia (gum ghatti), Vigilia oroboides, Afraegle paniculata, Ferula and Chorisia species Also isolated from hydrolysates of maritime pine (Pinus pinaster) hemicellulose and wheat stra
Veranisatin B
Veranisatin B is found in fruits. Veranisatin B is a constituent of Illicium verum (Chinese star anise). Constituent of Illicium verum (Chinese star anise). Veranisatin B is found in fruits.
3-O-beta-D-Galactopyranuronosyl-D-galactose
3-O-beta-D-Galactopyranuronosyl-D-galactose is found in fruits. 3-O-beta-D-Galactopyranuronosyl-D-galactose is isolated from Spondias dulcis (ambarella) gum. Isolated from Spondias dulcis (ambarella) gum. 3-O-beta-D-Galactopyranuronosyl-D-galactose is found in fruits.
Dihydrohydroxy-O-methylsterigmatocystin
Dihydrohydroxy-O-methylsterigmatocystin is a mycotoxin produced by Aspergillus parasiticus. Mycotoxin production by Aspergillus parasiticus.
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose
1-O-2-Hydroxy-4-methoxycinnamoyl-b-D-glucose is found in fats and oils. 1-O-2-Hydroxy-4-methoxycinnamoyl-b-D-glucose is a constituent of Matricaria chamomilla (German chamomile). Constituent of Matricaria chamomilla (German chamomile). 1-O-2-Hydroxy-4-methoxycinnamoyl-b-D-glucose is found in tea, fats and oils, and herbs and spices.
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid
5-[[4-[2-(5-Ethylpyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
Bisdethiobis(methylthio)gliotoxin
Apricoxib
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor > C80509 - COX-2 Inhibitor C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor
Gentiopicroside
Glucose lactate lactate
Laquinimod
C308 - Immunotherapeutic Agent N - Nervous system
Cyclohexyl-[cyclohexyl(sulfo)amino]sulfamic acid
1-O-Feruloyl-beta-D-glucopyranose
1-o-feruloyl-beta-d-glucopyranose is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. 1-o-feruloyl-beta-d-glucopyranose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1-o-feruloyl-beta-d-glucopyranose can be found in loquat, which makes 1-o-feruloyl-beta-d-glucopyranose a potential biomarker for the consumption of this food product.
1-O-Feruloyl-beta-D-glucose
1-o-feruloyl-beta-d-glucose belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 1-o-feruloyl-beta-d-glucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1-o-feruloyl-beta-d-glucose can be found in a number of food items such as chives, yellow bell pepper, white cabbage, and orange bell pepper, which makes 1-o-feruloyl-beta-d-glucose a potential biomarker for the consumption of these food products.
Aldobionic acid
Aldobionic acid, also known as beta-D-glca-(1->6)-beta-D-gal or glcab1-6galb, is a member of the class of compounds known as O-glucuronides. O-glucuronides are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Aldobionic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Aldobionic acid can be found in quince, which makes aldobionic acid a potential biomarker for the consumption of this food product.
Aldobiouronic acid
Aldobiouronic acid is also known as aldobiouronate. Aldobiouronic acid is soluble (in water) and a very weakly acidic compound (based on its pKa). Aldobiouronic acid can be found in almond and corn, which makes aldobiouronic acid a potential biomarker for the consumption of these food products.
6-Formylisoophiopogonanone A
Butyrolactone II
trans-p-feruloyl-beta-D-glucopyranoside
Lavandoside is an active compound found from Lavandula spica flowers[1].
Komodoquinone B
A member of the class of tetracenequinones that is 7,8,9,10-tetrahydrotetracene-5,12-dione carrying hydroxy groups at positions 1, 6, 8S, 10S and 11 and a methyl group at position 8S. It is the aglycone of komodoquinone A which was isolated from the marine bacterium Streptomyces sp. KS3.
Dihydrohydroxy-O-methylsterigmatocystin
2-{3-Phenyl-3-[(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)thio]prop-2-enylidene}malononitrile
Ethyl 2-{[2-cyano-3-(4-hydroxyphenyl)acryloyl]amino}-4-methylthiophene-3-carboxylate
(Z)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
diMe-STA2DC
Literature spectrum; CONFIDENCE Tentative identification: isomers possible (Level 3); Could be alkyl homologue of given structure; Digitised from figure: approximate intensities
4-O-(4-carboxymethyl-2,4,6-trihydroxycyclohexyl)vanillic acid
2-O-(beta-D-Glucopyranosyluronsaeure)-D-mannose|2-O-(beta-D-Glucuronpyranosyl)-D-mannose|O1-D-mannose-2-yl-beta-D-glucopyranuronic acid|O1-D-Mannose-2-yl-beta-D-glucopyranuronsaeure
4-O-(alpha-D-Galactopyranosyluronsaeure)-D-galactose|4-O-(alpha-D-Galactopyranosyluronsaeure)-D-galaktose|alpha-D-GalpA1 -> 4 D-Galp
1alpha,4alpha-dihydroxy-3beta-chloro-8alpha-acetoxyguai-10(14),11(13)-dien-6alpha,12-olide|8alpha-acetoxy-3beta-chloro-1alpha,4alpha-dihydroxyguai-10(14),11(13)-dien-6alpha,12-olide
1alpha,4alpha-dihydroxy-3beta-chloro-8alpha-acetoxyguai-9,11(13)-dien-6alpha,12-olide|8alpha-acetoxy-3beta-chloro-1alpha,4alpha-dihydroxyguai-9,11(13)-dien-6alpha,12-olide
3,3-dihydroxy-6-O-desmethylterphenyllin
A para-terphenyl that is 6-O-desmethylterphenyllin substituted by additional hydroxy groups at positions 3 and 3. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase.
8-hydroxy-3,4-dimeth-oxy-1-methyl-anthraquinone-2-carboxylic acid methyl ester
(SC2RC7RS)-gamma-glutamyl-S-benzylcysteine sulfoxide|(SC2RC7SS)-gamma-glutamyl-S-benzylcysteine sulfoxide|gamma-L-glutamyl-petiveriin A|gamma-L-glutamyl-petiveriin B|??-L-Glutamyl-petiveriin A|??-L-Glutamyl-petiveriin B
1-butanoyl-2,4,5-trihydroxy-7-methoxyanthracene-9,10-dione
O2-alpha-D-glucopyranosyl-D-glucuronic acid|O2-alpha-D-Glucopyranosyl-D-glucuronsaeure
demethoxyisodaphnneticin|trans-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one
2,3,3a,12c-Tetrahydro-3,11-dihydroxy-6-methoxy-3-methyl-7H-furo[2,3:4,5]furo[2,3-c]xanthen-7-one,|psorofebrin
Diplotasin
A hydroxyhomoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by a hydroxy group at position 4 and methoxy groups at positions 3, 10 and 11. It has been isolated from Mimosa diplotricha.
1-hydroxy-1-[tetrahydro-4-hydroxy-2-(hydroxymethyl)-5-oxofuran-2-yl]propan-2-yl 2,4-dihydroxy-6-methylbenzoate
[2-(1,2-dihydroxypropyl)tetrahydro-4-hydroxy-5-oxofuran-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate
1,3,6-Trihydroxy-5-methoxy-7-(2-oxo-3-methyl-3-butenyl)-9H-xanthene-9-one
2-C-carboxy-3-deoxy-5-O-alpha-D-galactopyranosyl-D-pentonic acid
6-O-(beta-D-Galaktopyranosyluronsaeure)-L-galactose|6-O-(beta-D-Glucopyranosyluronsaeure)-D-galactose|6-O-(beta-D-Glucuronpyranosyl)-D-galactose|O1-D-galactose-6-yl-beta-D-glucopyranuronic acid|O1-D-Galactose-6-yl-beta-D-glucopyranuronsaeure
4-beta-D-glucopyranosyloxy-3-hydroxy-trans-cinnamic acid methyl ester|methyl 4-(beta-D-glucopyranosyl)caffeate|methyl 4-beta-D-glucopyranosylcaffeate|methyl 4-O-(beta-D-glucopyranosyl)-caffeate|methyl 4-O-beta-D-glucopyranosylcaffeate|methyl 4-O-beta-glucopyranosyl-(E)-caffeate|methyl-4-O-(beta-D-glucopyranosyl)caffeate
5,7-Dihydroxy-3-(4-hydroxy-1,3-benzodioxole-5-ylmethyl)-6,8-dimethyl-4H-1-benzopyran-4-one
methyl 3-O-beta-D-glucopyranosyl-5-hydroxycinnamate
3-[5-(1,2-dihydroxy-ethyl)-3,4-dihydroxy-2-oxo-tetrahydro-furan-3-yl]-3-(4-hydroxy-phenyl)-propionic acid methyl ester|Reflexin
9,10-Dihydro-7-hydroxy-3,8-dimethoxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid methyl ester
cis-Ferulic acid 4-O-β-D-glucopyranoside
cis-Ferulic acid 4-O-beta-D-glucopyranoside is a natural product found in Equisetum hyemale and Onobrychis viciifolia with data available.
6-formyl-isoophiopogonanone A
Pioglitazone
A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BG - Thiazolidinediones C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C98241 - Thiazolidinedione Antidiabetic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D007004 - Hypoglycemic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3418; ORIGINAL_PRECURSOR_SCAN_NO 3417 CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3413; ORIGINAL_PRECURSOR_SCAN_NO 3410 CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3422; ORIGINAL_PRECURSOR_SCAN_NO 3421 CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3410; ORIGINAL_PRECURSOR_SCAN_NO 3408 CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3260; ORIGINAL_PRECURSOR_SCAN_NO 3258 CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3419; ORIGINAL_PRECURSOR_SCAN_NO 3417 CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7098; ORIGINAL_PRECURSOR_SCAN_NO 7097 CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7118; ORIGINAL_PRECURSOR_SCAN_NO 7116 CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7127; ORIGINAL_PRECURSOR_SCAN_NO 7125 CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7146; ORIGINAL_PRECURSOR_SCAN_NO 7145 CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7154; ORIGINAL_PRECURSOR_SCAN_NO 7153 CONFIDENCE standard compound; INTERNAL_ID 289; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7069; ORIGINAL_PRECURSOR_SCAN_NO 7068 CONFIDENCE standard compound; INTERNAL_ID 2358 CONFIDENCE standard compound; INTERNAL_ID 2203 CONFIDENCE standard compound; INTERNAL_ID 8526 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3286 Pioglitazone (U 72107) is an orally active and selective PPARγ (peroxisome proliferator-activated receptor) agonist with high affinity binding to the PPARγ ligand-binding domain with EC50 of 0.93 and 0.99 μM for human and mouse PPARγ, respectively. Pioglitazone can be used in diabetes research[2][3][4].
gentiopicroside
Annotation level-1 Gentiopicroside, a naturally occurring iridoid glycoside, inhibits P450 activity, with an IC50 and a Ki of 61 μM and 22.8 μM for CYP2A6; Gentiopicroside has anti-inflammatoryand antioxidative effects. Gentiopicroside, a naturally occurring iridoid glycoside, inhibits P450 activity, with an IC50 and a Ki of 61 μM and 22.8 μM for CYP2A6; Gentiopicroside has anti-inflammatoryand antioxidative effects.
(E)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate
2-hydroxy-3-[2-(7-hydroxy-5-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-8-yl)ethylsulfanyl]propanoic acid
7,9-dimethoxy-6-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
C15H20N2O4S2_Pyrazino[1,2-a]indole-1,4-dione, 2,3,5a,6,10,10a-hexahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-, (3R,5aS,6S,10aR)
C16H20O9_2-Propenoic acid, 3-[2-(beta-D-glucopyranosyloxy)-4-methoxyphenyl]-, (2Z)
(E)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
7,9-dimethoxy-6-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Bisdethiobis(methylthio)gliotoxin
D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate
Sulindac
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor > C2127 - cGMP Phosphodiesterase Inhibitor D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors
7,9-dimethoxy-6-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one [IIN-based on: CCMSLIB00000848673]
2-hydroxy-3-[2-(7-hydroxy-5-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-8-yl)ethylsulfanyl]propanoic acid [IIN-based on: CCMSLIB00000848339]
2-hydroxy-3-[2-(7-hydroxy-5-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-8-yl)ethylsulfanyl]propanoic acid [IIN-based: Match]
7,9-dimethoxy-6-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one [IIN-based: Match]
3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-7H-[1,4]dioxino[2,3-g]chromen-7-one
(Z)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid_major
methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate_major
1-O-Feruloylglucose
Veranisatin B
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose
7,9-Dimethoxy-6-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one
5-[[4-(ACETYLAMINO)PHENYL]THIO]-1H-BENZIMIDAZOL-2-YL]-CARBAMIC ACID METHYL ESTER
6-amino-4-(3-chloro-4-fluorophenylamino)-7-ethoxyquinoline-3-carbonitrile
N-[[4-[5-methyl-3-phenylisoxazol-4-yl]phenyl]sulfonyl]acetamide
1-[2-(acetoxy)ethyl]-2-oxopropyl [(4-amino-2-methyl-5-pyrimidinyl)methyl]dithiocarbamate
(4-fluorophenyl)-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone
(2-anilino-4-phenyl-1,3-thiazol-5-yl)-phenylmethanone
Benzyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylpropanoate
2-benzofuran-1,3-dione,ethane-1,2-diol,hexanedioic acid
1,6-anhydro-3,4-o-isopropylidene-2-tosyl-b-d-galactopyranose
8,9,10,11,12,13,14,15-Octahydrodinaphtho[2,1-d:1,2-f][1,3,2]dio xaphosphepin-4-ol 4-oxide
Pyrantel tartrate
D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent Pyrantel tartrate is an orally active anthelmintic and an agonist of the nicotinic acetylcholine receptor (nAChR). Pyrantel tartrate can cause spasmodic muscle paralysis in parasites. Pyrantel tartrate can be used in the study of parasitic infections such as ascariasis, hookworm infections, intestinal worms (pinworm infections), trichinosis and trichinosis[1][2].
(5R)-3-{3-Fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one
Benzoic acid, 4-methyl-, 4-oxo-2-phenyl-4H-1-benzopyran-3-yl ester
1-(3-CHLOROPHENYL)-3-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)UREA
Diazenecarbothioicacid, 2-(2-naphthalenyl)-, 2-(2-naphthalenyl)hydrazide
5-Methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
methyl (4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
methyl (4R)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators
3-O-beta-D-glucopyranuronosyl-beta-D-galactopyranose
N4-Acetylsulfaphenazole
D000890 - Anti-Infective Agents > D013424 - Sulfanilamides
5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione
N4-(2-furanylmethyl)-N2-(3-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
3-(2-hydroxyphenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinazolin-4(3H)-one
2-Methoxy-4-[3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
4-(5,6-Dimethyl-1-benzimidazolyl)-5-phenylthieno[2,3-d]pyrimidine
4-(2-methoxyphenoxy)-N-(3-pyridinyl)benzenesulfonamide
3-[(4-Chloroanilino)methylidene]-2-(2-hydroxyethylimino)-9-methyl-4-pyrido[1,2-a]pyrimidinone
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methoxyanilino)-1,3-thiazol-4-one
1-(4-Morpholinyl)-2-[[3-(3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]ethanone
1-(4-Morpholinyl)-2-[[3-(2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]ethanone
Apricoxib
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor > C80509 - COX-2 Inhibitor C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor
Gentiopicrin
Gentiopicroside, a naturally occurring iridoid glycoside, inhibits P450 activity, with an IC50 and a Ki of 61 μM and 22.8 μM for CYP2A6; Gentiopicroside has anti-inflammatoryand antioxidative effects. Gentiopicroside, a naturally occurring iridoid glycoside, inhibits P450 activity, with an IC50 and a Ki of 61 μM and 22.8 μM for CYP2A6; Gentiopicroside has anti-inflammatoryand antioxidative effects.
1-O-Feruloylglucose
1-o-feruloylglucose is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. 1-o-feruloylglucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1-o-feruloylglucose can be found in green vegetables and root vegetables, which makes 1-o-feruloylglucose a potential biomarker for the consumption of these food products. 1-O-Feruloylglucose is found in green vegetables. 1-O-Feruloylglucose is present in Solanum, Raphanus, etc. species.
deacetoxycephalosporin C(1-)
Conjugate base of deacetoxycephalosporin C
D-pantetheine 4-phosphate(2-)
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Deoxyviolaceinate
A monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3.
(3S,7R)-11-methoxy-3,7-dimethyl-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione
(2S)-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1H-indole-2-carboxylate
6-O-(3-Methoxy-4-hydroxy-trans-cinnamoyl)-beta-D-glucopyranose
2-Hydroxypropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate
[3,4,5-Trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl] formate
Methyl (2s)-4-Hydroxy-3-(4-Hydroxyphenyl)-2-[(4-Hydroxyphenyl)methyl]-5-Oxo-2,5-Dihydrofuran-2-Carboxylate
2-beta-D-Glucopyranosyloxy-4-methoxy-cis-cinnamic acid
2-[[2-(6-oxo-1-cyclohexa-2,4-dienylidene)-3H-1,3,4-oxadiazol-5-yl]thio]acetic acid (2,6-dimethylphenyl) ester
5-amino-2-(3-nitrophenyl)-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile
N-[(5-chloro-8-hydroxy-7-quinolinyl)-(4-methoxyphenyl)methyl]acetamide
3-Oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]butanoic acid ethyl ester
methyl 4-{[2-(methylsulfanyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-1-yl]carbonyl}phenyl ether
5-Chloro-2-(3,5-dimethylphenyl)-4-(4-methoxyphenoxy)-3-pyridazinone
4-[({[3-(4-Methoxyphenyl)acryloyl]amino}carbonothioyl)amino]benzoic acid
5-(4-Hydroxy-3-methoxy-benzylidene)-2-(2-methoxy-phenylimino)-thiazolidin-4-one
3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid methyl ester
4-(2-oxo-1-benzopyran-3-yl)-N-(3-pyridinylmethyl)benzamide
5-Chloro-4-(4-ethoxyphenoxy)-2-(4-methylphenyl)-3-pyridazinone
5-Chloro-2-(4-ethylphenyl)-4-(4-methoxyphenoxy)-3-pyridazinone
2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one
A guaiacyl lignin obtained by formal cyclocodensation between guaiacylglycerol and esculetin. It is found in Arabidopsis thaliana.
N-(2-methoxyphenyl)-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanamide
N-[3-(3-chlorophenyl)-5-isoxazolyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
4-Methyl-5-thieno[3,2-b]pyrrolecarboxylic acid [1-oxo-1-(2-phenylethylamino)propan-2-yl] ester
2-[2-(3,4-Dihydroxy-phenyl)-vinyl]-3-phenyl-3H-quinazolin-4-one
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
(3,4,5,6-Tetrahydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
11-hydroxy-O-methyldihydrosterigmatocystin
A sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of dihydrosterigmatocystin.
2-(1H-benzimidazol-2-yl)-3-oxo-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)thio]butanenitrile
3,4,5-Trihydroxy-6-[[3-(4-methoxyphenyl)oxiran-2-yl]methoxy]oxane-2-carboxylic acid
3,4,5-Trihydroxy-6-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-2-carboxylic acid
4-acetamido-3-methoxyphenyl beta-D-glucopyranosiduronate
3,4,5-Trihydroxy-6-[3-(3-methoxyphenyl)propanoyloxy]oxane-2-carboxylic acid
2-(4-Methoxyphenyl)imino-4-(4-nitrophenyl)-4-oxobutanoic acid methyl ester
3,4,5-Trihydroxy-6-(5-hydroxy-2-methoxy-4-prop-2-enylphenoxy)oxane-2-carboxylic acid
(E)-3-[4-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
2-Hydroxy-3-[2-(7-hydroxy-5-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-8-yl)ethylsulfanyl]propanoic acid
1-Feruloyl-D-glucose
1-O-feruloyl-beta-D-glucose is a beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a cinnamate ester, a member of phenols and an aromatic ether. It is functionally related to a ferulic acid. 1-O-feruloyl-beta-D-glucose is a natural product found in Balanophora japonica, Linaria japonica, and other organisms with data available. A beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose.
D-pantetheine 4-phosphate(2-)
Pantetheine 4-phosphate(2-) with D (R) configuration at the 2 position. The dianion formed from D-pantetheine 4-phosphate by deprotonation of the phosphate group; major microspecies at pH 7.3.
Bay K-8644
D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators
2-methoxyacetaminophen glucuronide(1-)
A beta-D-glucosiduronate that is the conjugate base of 2-methoxyacetaminophen glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3.
3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r,6s)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-2-carboxylic acid
(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2h,3h-[1,4]dioxino[2,3-h]chromen-9-one
(2r)-1,4-bis(2h-1,3-benzodioxol-5-yl)-2-(hydroxymethyl)butane-1,4-dione
(2e)-3-(4-methoxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-5ah,6h,10h-pyrazino[1,2-a]indole-1,4-dione
(2e)-3-(4-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
n-[1,4-bis(3,4-dihydroxyphenyl)-3-[(hydroxymethylidene)amino]buta-1,3-dien-2-yl]carboximidic acid
10-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-5-methoxy-1h,2h-furo[2,3-c]xanthen-6-one
1,6,8,10,11-pentahydroxy-8-methyl-9,10-dihydro-7h-tetracene-5,12-dione
3-(4-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
methyl 5',7',11'-trihydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylate
methyl 3-(4-hydroxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-2-enoate
(8s,10s)-1,6,8,10,11-pentahydroxy-8-methyl-9,10-dihydro-7h-tetracene-5,12-dione
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
15-hydroxy-5,11-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one
(3r)-8-hydroxy-3-methyl-5-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2-benzopyran-1-one
5,7-dihydroxy-3-[(4-hydroxy-2h-1,3-benzodioxol-5-yl)methyl]-6,8-dimethylchromen-4-one
(3s)-3-(2h-1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1-benzopyran-8-carbaldehyde
5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h-pyrano[3,4-c]pyran-1-one
1-o-feruloyl-β-glucose
{"Ingredient_id": "HBIN002904","Ingredient_name": "1-o-feruloyl-\u03b2-glucose","Alias": "NA","Ingredient_formula": "C16H20O9","Ingredient_Smile": "COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "7773","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2'-hydroxymethylophiopogonone a
{"Ingredient_id": "HBIN005814","Ingredient_name": "2'-hydroxymethylophiopogonone a","Alias": "NA","Ingredient_formula": "C19H16O7","Ingredient_Smile": "CC1=C(C2=C(C(=C1O)C)OC=C(C2=O)CC3=C(C4=C(C=C3)OCO4)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10508","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
5-hydroxy-6-methylchromone-7-o-β-d-gluco-side
{"Ingredient_id": "HBIN011632","Ingredient_name": "5-hydroxy-6-methylchromone-7-o-\u03b2-d-gluco-side","Alias": "NA","Ingredient_formula": "C16H20O9","Ingredient_Smile": "CC1=C(C=C2C(=C1O)C(=O)CCO2)OC3C(C(C(C(O3)CO)O)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10480","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
6-o-feruloyl-β-d-glucopyranoside
{"Ingredient_id": "HBIN012680","Ingredient_name": "6-o-feruloyl-\u03b2-d-glucopyranoside","Alias": "NA","Ingredient_formula": "C16H20O9","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "7772","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
