Exact Mass: 531.1969526
Exact Mass Matches: 531.1969526
Found 347 metabolites which its exact mass value is equals to given mass value 531.1969526,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Terconazole
Terconazole is only found in individuals that have used or taken this drug. It is an anti-fungal medication, primarily used to treat vaginal fungal infections. [Wikipedia]Terconazole may exert its antifungal activity by disrupting normal fungal cell membrane permeability. Terconazole and other triazole antifungal agents inhibit cytochrome P450 14-alpha-demethylase in susceptible fungi, which leads to the accumulation of lanosterol and other methylated sterols and a decrease in ergosterol concentration. Depletion of ergosterol in the membrane disrupts the structure and function of the fungal cell leading to a decrease or inhibition of fungal growth. G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AG - Triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents
Phaseolotoxin
Harringtonine
D000970 - Antineoplastic Agents > D000972 - Antineoplastic Agents, Phytogenic > D006248 - Harringtonines relative retention time with respect to 9-anthracene Carboxylic Acid is 0.578 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.580 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.570 Harringtonine is a natural Cephalotaxus alkaloid that inhibits protein synthesis. Harringtonine has anti-chikungunya virus (CHIKV) activities with an EC50 of 0.24 μM. Harringtonine is a natural Cephalotaxus alkaloid that inhibits protein synthesis. Harringtonine has anti-chikungunya virus (CHIKV) activities with an EC50 of 0.24 μM.
Rupatadine Fumarate
C30H30ClN3O4 (531.1924730000001)
Rupatadine (UR-12592) Fumarate is a potent, orally active and long-lasting dual PAF/H1 antagonist, with Kis of 0.55 μM and 0.1 μM, respectively. Rupatadine Fumarate can be used for the research of allergic rhinitis and urticaria[1][2][3].
Presatovir
C24H30ClN7O3S (531.1819260000001)
C254 - Anti-Infective Agent > C281 - Antiviral Agent
Petasinoside
Petasinoside is found in green vegetables. Petasinoside is an alkaloid from flower stalks of Petasites japonicus (sweet coltsfoot
Alkaloid RC
Alkaloid RC is an alkaloid RC is an alkaloid from Papaver rhoeas (corn poppy)
Alkaloid RC belongs to the family of glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (Inferred from compound structure)
Neoacrimarine I
Neoacrimarine I is found in citrus. Neoacrimarine I is an alkaloid from the roots of Citrus paradisi (grapefruit Alkaloid from the roots of Citrus paradisi (grapefruit). Neoacrimarine I is found in citrus.
Neoacrimarine F
Neoacrimarine F is found in citrus. Neoacrimarine F is an alkaloid from the roots of Citrus paradisi (grapefruit) x Citrus tangerina (tangerine
Carboxyfluorescein diacetate
Alkaloid C from cephalotaxus
D000970 - Antineoplastic Agents > D000972 - Antineoplastic Agents, Phytogenic > D006248 - Harringtonines Harringtonine is a natural Cephalotaxus alkaloid that inhibits protein synthesis. Harringtonine has anti-chikungunya virus (CHIKV) activities with an EC50 of 0.24 μM. Harringtonine is a natural Cephalotaxus alkaloid that inhibits protein synthesis. Harringtonine has anti-chikungunya virus (CHIKV) activities with an EC50 of 0.24 μM.
3-[[2-(2-Benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-
C19H34ClN3O12 (531.1830914000001)
harringtonin
Harringtonine is an alkaloid. Harringtonine is a natural product found in Cephalotaxus harringtonia, Cephalotaxus fortunei, and Apis cerana with data available. D000970 - Antineoplastic Agents > D000972 - Antineoplastic Agents, Phytogenic > D006248 - Harringtonines Harringtonine is a natural Cephalotaxus alkaloid that inhibits protein synthesis. Harringtonine has anti-chikungunya virus (CHIKV) activities with an EC50 of 0.24 μM. Harringtonine is a natural Cephalotaxus alkaloid that inhibits protein synthesis. Harringtonine has anti-chikungunya virus (CHIKV) activities with an EC50 of 0.24 μM.
Fluprostenol serinol amide
Asn His Phe Asp
Asn Phe His Asp
Isoharringtonine
Isoharringtonine is a natural product found in Cephalotaxus harringtonia and Cephalotaxus fortunei with data available.
MK-547
CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5169; ORIGINAL_PRECURSOR_SCAN_NO 5165 CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5220; ORIGINAL_PRECURSOR_SCAN_NO 5219 CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5188; ORIGINAL_PRECURSOR_SCAN_NO 5186 CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5190; ORIGINAL_PRECURSOR_SCAN_NO 5188 CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5265; ORIGINAL_PRECURSOR_SCAN_NO 5263 CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5189; ORIGINAL_PRECURSOR_SCAN_NO 5186 CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9697; ORIGINAL_PRECURSOR_SCAN_NO 9696 CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9731; ORIGINAL_PRECURSOR_SCAN_NO 9727 CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9747; ORIGINAL_PRECURSOR_SCAN_NO 9745 CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9775; ORIGINAL_PRECURSOR_SCAN_NO 9772 CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9740; ORIGINAL_PRECURSOR_SCAN_NO 9738 CONFIDENCE standard compound; INTERNAL_ID 311; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9776; ORIGINAL_PRECURSOR_SCAN_NO 9774
Ala Gln Gln Trp
Ala Gln Trp Gln
Ala Trp Gln Gln
Cys His Ser Trp
Cys His Trp Ser
Cys Ser His Trp
Cys Ser Trp His
Cys Trp His Ser
Cys Trp Ser His
Asp Asp Pro Trp
C24H29N5O9 (531.1965184000001)
Asp Asp Trp Pro
C24H29N5O9 (531.1965184000001)
Asp Phe His Asn
Asp Phe Asn His
Asp His Phe Asn
Asp His Asn Phe
Asp Asn Phe His
Asp Asn His Phe
Asp Asn Gln Arg
Asp Asn Arg Gln
Asp Pro Asp Trp
C24H29N5O9 (531.1965184000001)
Asp Pro Trp Asp
C24H29N5O9 (531.1965184000001)
Asp Gln Asn Arg
Asp Gln Arg Asn
Asp Arg Asn Gln
Asp Arg Gln Asn
Asp Trp Asp Pro
C24H29N5O9 (531.1965184000001)
Asp Trp Pro Asp
C24H29N5O9 (531.1965184000001)
Glu Asn Asn Arg
Glu Asn Arg Asn
Glu Pro Thr Trp
Glu Pro Trp Thr
Glu Gln Gln Gln
C20H33N7O10 (531.2288798000001)
Glu Arg Asn Asn
Glu Thr Pro Trp
Glu Thr Trp Pro
Glu Trp Pro Thr
Glu Trp Thr Pro
Phe Asp His Asn
Phe Asp Asn His
Phe His Asp Asn
Phe His Asn Asp
Phe His Gln Thr
Phe His Thr Gln
Phe Asn Asp His
Phe Asn His Asp
Phe Gln His Thr
Phe Gln Thr His
Phe Thr His Gln
Phe Thr Gln His
His Cys Ser Trp
His Cys Trp Ser
His Asp Phe Asn
His Asp Asn Phe
His Phe Asp Asn
His Phe Asn Asp
His Phe Gln Thr
His Phe Thr Gln
His Met Met Asn
His Met Asn Met
His Asn Asp Phe
His Asn Phe Asp
His Asn Met Met
His Asn Val Tyr
His Asn Tyr Val
His Gln Phe Thr
His Gln Thr Phe
His Ser Cys Trp
His Ser Trp Cys
His Thr Phe Gln
His Thr Gln Phe
His Val Asn Tyr
His Val Tyr Asn
His Trp Cys Ser
His Trp Ser Cys
His Tyr Asn Val
His Tyr Val Asn
Met His Met Asn
Met His Asn Met
Met Met His Asn
Met Met Asn His
Met Asn His Met
Met Asn Met His
Asn Asp Phe His
Asn Asp His Phe
Asn Asp Gln Arg
Asn Asp Arg Gln
Asn Glu Asn Arg
Asn Glu Arg Asn
Asn Phe Asp His
Asn His Asp Phe
Asn His Met Met
Asn His Val Tyr
Asn His Tyr Val
Asn Met His Met
Asn Met Met His
Asn Asn Glu Arg
Asn Asn Arg Glu
Asn Asn Val Trp
Asn Asn Trp Val
Asn Gln Asp Arg
Asn Gln Arg Asp
Asn Arg Asp Gln
Asn Arg Glu Asn
Asn Arg Asn Glu
Asn Arg Gln Asp
Asn Val His Tyr
Asn Val Asn Trp
Asn Val Trp Asn
Asn Val Tyr His
Asn Trp Asn Val
Asn Trp Val Asn
Asn Tyr His Val
Asn Tyr Val His
Pro Asp Asp Trp
C24H29N5O9 (531.1965184000001)
Pro Asp Trp Asp
C24H29N5O9 (531.1965184000001)
Pro Glu Thr Trp
Pro Glu Trp Thr
Pro Thr Glu Trp
Pro Thr Trp Glu
Pro Trp Asp Asp
C24H29N5O9 (531.1965184000001)
Pro Trp Glu Thr
Pro Trp Thr Glu
Gln Ala Gln Trp
Gln Ala Trp Gln
Gln Asp Asn Arg
Gln Asp Arg Asn
Gln Glu Gln Gln
C20H33N7O10 (531.2288798000001)
Gln Phe His Thr
Gln Phe Thr His
Gln His Phe Thr
Gln His Thr Phe
Gln Asn Asp Arg
Gln Asn Arg Asp
Gln Gln Ala Trp
Gln Gln Glu Gln
C20H33N7O10 (531.2288798000001)
Gln Gln Gln Glu
C20H33N7O10 (531.2288798000001)
Gln Gln Trp Ala
Gln Arg Asp Asn
Gln Arg Asn Asp
Gln Thr Phe His
Gln Thr His Phe
Gln Trp Ala Gln
Gln Trp Gln Ala
Arg Asp Asn Gln
Arg Asp Gln Asn
Arg Glu Asn Asn
Arg Asn Asp Gln
Arg Asn Glu Asn
Arg Asn Asn Glu
Arg Asn Gln Asp
Arg Gln Asp Asn
Arg Gln Asn Asp
Ser Cys His Trp
Ser Cys Trp His
Ser His Cys Trp
Ser His Trp Cys
Ser Trp Cys His
Ser Trp His Cys
Thr Glu Pro Trp
Thr Glu Trp Pro
Thr Phe His Gln
Thr Phe Gln His
Thr His Phe Gln
Thr His Gln Phe
Thr Pro Glu Trp
Thr Pro Trp Glu
Thr Gln Phe His
Thr Gln His Phe
Thr Trp Glu Pro
Thr Trp Pro Glu
Val His Asn Tyr
Val His Tyr Asn
Val Asn His Tyr
Val Asn Asn Trp
Val Asn Trp Asn
Val Asn Tyr His
Val Trp Asn Asn
Val Tyr His Asn
Val Tyr Asn His
Trp Ala Gln Gln
Trp Cys His Ser
Trp Cys Ser His
Trp Asp Asp Pro
C24H29N5O9 (531.1965184000001)
Trp Asp Pro Asp
C24H29N5O9 (531.1965184000001)
Trp Glu Pro Thr
Trp Glu Thr Pro
Trp His Cys Ser
Trp His Ser Cys
Trp Asn Asn Val
Trp Asn Val Asn
Trp Pro Asp Asp
C24H29N5O9 (531.1965184000001)
Trp Pro Glu Thr
Trp Pro Thr Glu
Trp Gln Ala Gln
Trp Gln Gln Ala
Trp Ser Cys His
Trp Ser His Cys
Trp Thr Glu Pro
Trp Thr Pro Glu
Trp Val Asn Asn
Tyr His Asn Val
Tyr His Val Asn
Tyr Asn His Val
Tyr Asn Val His
Tyr Val His Asn
Tyr Val Asn His
Alkaloid RC
Petasinoside
Neoacrimarine F
Neoacrimarine I
TERT-BUTYL (5-(6-(BENZYLOXY)-5-(TRIFLUOROMETHYL)NAPHTHALEN-2-YL)-2,2-DIMETHYL-1,3-DIOXAN-5-YL)CARBAMATE
1-Dodecyl-3-Methylimidazolium Bis(Trifluoromethylsulfonyl)imide
1H-1,4-Benzodiazepine-1-aceticacid,3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-2,3-dihydro-2-oxo-5-phenyl-(9CI)
Ethyl 2-deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-O-(phenylmethyl)-4,6-O-[(R)-phenylmethylene]-1-thio-beta-D-glucopyranoside
butropium bromide
C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent
5H-(1)Benzopyrano(2,3-b)pyridine-5-acetamide, 2-(4-((ethylmethylamino)carbonyl)-3-fluorophenyl)-alpha,alpha-dimethyl-N-1,3,4-thiadiazol-2-yl-, (5S)-
C28H26FN5O3S (531.1740298000001)
5H-Cyclopenta(b)pyridine-6-carboxylic acid, 5-(1,3-benzodioxol-5-yl)-2-butyl-7-(2-((2S)-2-carboxypropyl)-4-methoxyphenyl)-6,7-dihydro-, (5S,6R,7R)-
D065128 - Endothelin Receptor Antagonists
1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine
methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]methyl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
[(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] dihydrogen phosphate
N-[(5S)-5-acetamido-6-methoxy-6-oxohexyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid
Triaconazole
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
3alpha(S)-strictosidinium(1+)
Conjugate base of 3alpha(S)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3.
(3-fluorophenyl)-[(1R)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3-azetidine]yl]methanone
3-(2-fluorophenyl)-1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
C27H34FN3O5S (531.2203086000001)
3-(2-fluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
C27H34FN3O5S (531.2203086000001)
3-(2-fluorophenyl)-1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
C27H34FN3O5S (531.2203086000001)
2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
C30H33N3O6 (531.2369238000001)
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
C30H33N3O6 (531.2369238000001)
3-(2-fluorophenyl)-1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
C27H34FN3O5S (531.2203086000001)
3-(2-fluorophenyl)-1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
C27H34FN3O5S (531.2203086000001)
3-(2-fluorophenyl)-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
C27H34FN3O5S (531.2203086000001)
3-(2-fluorophenyl)-1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
C27H34FN3O5S (531.2203086000001)
3-(2-fluorophenyl)-1-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
C27H34FN3O5S (531.2203086000001)
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
C30H33N3O6 (531.2369238000001)
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
C30H33N3O6 (531.2369238000001)
2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
C30H33N3O6 (531.2369238000001)
2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
C30H33N3O6 (531.2369238000001)
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
C30H33N3O6 (531.2369238000001)
2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
C30H33N3O6 (531.2369238000001)
[(1S)-7-methoxy-9-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3-azetidine]yl]methanol
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
C30H33N3O6 (531.2369238000001)
2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
C30H33N3O6 (531.2369238000001)
2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
C30H33N3O6 (531.2369238000001)
2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
C30H33N3O6 (531.2369238000001)
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
C30H33N3O6 (531.2369238000001)
(3-fluorophenyl)-[(1S)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3-azetidine]yl]methanone
[(1R)-7-methoxy-9-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3-azetidine]yl]methanol
N-[(2S,3R,4R,5S,6R)-4-Hydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
C20H37NO15 (531.2163092000001)
N-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]acetamide
C20H37NO15 (531.2163092000001)
N-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide
C20H37NO15 (531.2163092000001)
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(4,5-dihydroxy-2,3-dimethoxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2,4-diphenylbutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
N-[(2S,3R,4S,5R)-1,5,6-Trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-2-yl]acetamide
C20H37NO15 (531.2163092000001)
3-[[3-acetyloxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid
Terconazole
G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AG - Triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents
Adenylosuccinic acid (tetraammonium)
C14H30N9O11P (531.1802319999999)
Adenylosuccinic acid tetraammonium (Adenylosuccinate; Aspartyl adenylate) is an orally active purine ribonucleoside monophosphate and plays a role in nucleotide cycle metabolite. Adenylosuccinic acid tetraammonium can be converted into fumaric acid through adenylosuccinate lyase. Adenylosuccinic acid tetraammonium has the potential for the study of duchenne muscular dystrophy(DMD)[1].
DO34
DO34 is a highly potent, selective and centrally active diacylglycerol lipase (DAGL) inhibitor, with an IC50 of 6 nM for DAGLα conversion of SAG to 2-AG, and an IC50 for DAGLβ.
DO34 analog
DO34 analog is a triazole DAGL(α) inhibitor extracted from patent WO2017096315 A1, compound 100.
TBAP-001
TBAP-001 (Synthesis 13), extracted from patent WO2015075483A1, is a pan-RAF kinase inhibitor, with an IC50 of 62 nM in BRAF V600E kinase assay[1].
Thymotrinan (TFA)
Thymotrinan (RGH-0205) TFA is a biologically active fragment of the naturally occurring thymus hormone thymopoietin and a immunomodulating peptide. Thymotrinan TFA exerts similar immunomodulatory activities to TP5 and to affect humoral as well as cellular responses[1].
Zamifenacin (fumarate)
Zamifenacin fumarate (UK-76654 fumarate) is a potent gut-selective muscarinic M3 receptor antagonist. Zamifenacin significantly reduces colonic motility in irritable bowel syndrome[1].
(2s,3s,6r)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (2r,3s)-2,3-dihydroxy-3-(3-methylbutyl)butanedioate
(2s,3s,6s,12r)-12-hydroxy-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (3s)-3-hydroxy-3-(3-methylbutyl)butanedioate
(2s,3s,6r)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (2s,3r)-2,3-dihydroxy-3-(3-methylbutyl)butanedioate
(1r,12s,19r)-5,14,15-trimethoxy-19-(2,4,5-trimethoxyphenyl)-11-azapentacyclo[10.6.2.0²,¹¹.0³,⁸.0¹³,¹⁸]icosa-2,4,7,13,15,17-hexaen-6-one
7,18-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one
asterin a
{"Ingredient_id": "HBIN017183","Ingredient_name": "asterin a","Alias": "NA","Ingredient_formula": "C25H33N5O8","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14397","TCMID_id": "1922","TCMSP_id": "NA","TCM_ID_id": "6556","PubChem_id": "NA","DrugBank_id": "NA"}
asterinin a
{"Ingredient_id": "HBIN017186","Ingredient_name": "asterinin a","Alias": "NA","Ingredient_formula": "C25H33N5O8","Ingredient_Smile": "CCC(C(=O)O)NC(=O)CC(C1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C2=CC=CN2","Ingredient_weight": "531.56","OB_score": "NA","CAS_id": "157536-40-8","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "6554","PubChem_id": "101667551","DrugBank_id": "NA"}
(2s,3r)-3-hydroxy-n-({[(3s)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-c-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid
C26H33N3O9 (531.2216688000001)
(7r,8r,10s)-10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-8-ethyl-1,4,6,7,8,11-hexahydroxy-9,10-dihydro-7h-tetracene-5,12-dione
(2s,3r)-3-hydroxy-n-({[(2s,3s)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-c-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid
C26H33N3O9 (531.2216688000001)
n-[3-(1h-indol-3-yl)-1-oxo-1-{[4-(sulfooxy)phenyl]methoxy}propan-2-yl]-4-methyl-2-(methylamino)hexanimidic acid
[(3s,4r,5r)-5-{[(2r,3s,4s,5r,6r)-6-[(r)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl benzoate
[5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl benzoate
1-hydroxy-5-{[(9r,10r)-9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl]oxy}-3,6-dimethoxy-10h-acridin-9-one
1,6-dihydroxy-5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-3-methoxy-10-methylacridin-9-one
12-(3,5-dimethoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5,7,9,12,14,16,18-octaene-7,18-diol
7,18-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one
1,6-dihydroxy-5-{[(9s,10s)-9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl]oxy}-3-methoxy-10-methylacridin-9-one
3,7-dihydroxy-3-[({4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl}oxy)carbonyl]-7-methyloctanoic acid
(1r,11s,12s,13r,15s)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.0²,¹⁰.0⁴,⁸.0¹¹,¹⁵.0¹⁵,¹⁹]henicosa-2,4(8),9-trien-12-yl 1-methyl (3r)-3-hydroxy-3-(3-methylbutyl)butanedioate
(2s,3s,6r)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (3s)-3-hydroxy-3-(3-hydroxy-3-methylbutyl)butanedioate
(2s,4s)-n-[(2s)-3-(1h-indol-3-yl)-1-oxo-1-{[4-(sulfooxy)phenyl]methoxy}propan-2-yl]-4-methyl-2-(methylamino)hexanimidic acid
(3r)-3,7-dihydroxy-3-({[(3s,6s)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxy}carbonyl)-7-methyloctanoic acid
(2s)-2-[(3-{[(2s)-2-{[(2s,3s)-1,3-dihydroxy-2-(1h-pyrrol-2-ylformamido)butylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]butanoic acid
(2s,3s,6s)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (2s,3r)-2,3-dihydroxy-3-(3-methylbutyl)butanedioate
2-({3-[(2-{[1,3-dihydroxy-2-(1h-pyrrol-2-ylformamido)butylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)butanoic acid
(2s)-2-{[(3r)-3-{[(2s)-2-{[(2s,3s)-1,3-dihydroxy-2-(1h-pyrrol-2-ylformamido)butylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}butanoic acid
3-hydroxy-n-({[3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-c-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid
C26H33N3O9 (531.2216688000001)