Coumarins and derivatives
Acenocoumarol, TRC
CAS: 152-72-7 Molecular Formula: C19 H15 N O6 Molecular Weight (g/mol): 353.33 Synonym: 2H-1-Benzopyran-2-one, 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-,Acenocoumarol (6CI),Coumarin, 3-(α-acetonyl-p-nitrobenzyl)-4-hydroxy- (8CI),(±)-Acenocoumarin,(±)-Acenocoumarol,(±)-Nicoumalone,(±)-p-Nitrowarfarin,3-(Alpha-acetonyl-4-nitrobenzyl)-4-hydroxycoumarin,3-(α-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin,3-(α-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin,3-(α-p-Nitrophenyl-β-acetylethyl)-4-hydroxycoumarin,3-[2-Acetyl-1-(p-nitrophenyl)ethyl]-4-hydroxycoumarin,3-[α-(4'-Nitrophenyl)-β-acetylethyl]-4-hydroxycoumarin,3-[α-(p-Nitrophenol)-β-acetylethyl]-4-hydroxycoumarin,4-Hydroxy-2-oxo-3-[3-oxo-1-(4-nitrophenyl)butyl]-2H-chromene,Acebron,Acenocoumarin,Acenokumarol,Acitrom,Ascumar,DL-3-(α-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin,G 23,350,G 23350,Minisintrom,Neo-Sintrom,Nicoumalone,Nitrowarfarin,Sincoumar,Sinkumar,Sinthrom,Sinthrome,Sintrom,Sintrom Mitis,Sintroma,Syncoumar,Syncumar,Syntrom,Trombostop,Zotil IUPAC Name: 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one SMILES: CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccc(cc3)[N+](=O)[O-]
Novobiocin, TRC
CAS: 303-81-1 Molecular Formula: C31 H36 N2 O11 Molecular Weight (g/mol): 612.62 Synonym: Benzamide, N-[7-[[3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-α-L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-buten-1-yl)-,Benzamide, N-[7-[[3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-α-L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-butenyl)- (9CI),Coumarin, 7-[4-(carbamoyloxy)tetrahydro-3-hydroxy-5-methoxy-6,6-dimethylpyran-2-yloxy]-4-hydroxy-3-[4-hydroxy-3-(3-methyl-2-butenyl)benzamido]-8-methyl- (6CI),Novobiocin (8CI),Albamix,Albamycin,Antibiotic PA-93,Cardelmycin,Cathocin,Cathomycin,Crystallinic acid,Inamycin,Novo-R,PA 93,Robiocina,Sirbiocina,Spheromycin,Stilbiocina,Streptonivicin,U 6391 IUPAC Name: [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate SMILES: CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C
Taspine, TRC
CAS: 602-07-3 Molecular Formula: C20 H19 N O6 Molecular Weight (g/mol): 369.37 SMILES: COc1ccc2C(=O)Oc3c(OC)cc(CCN(C)C)c4C(=O)Oc1c2c34
Osthole, TRC
CAS: 484-12-8 Molecular Formula: C15 H16 O3 Molecular Weight (g/mol): 244.29 Synonym: 2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-buten-1-yl)-,2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)- (9CI),Coumarin, 7-methoxy-8-(3-methyl-2-butenyl)- (7CI,8CI),Osthole (6CI),7-Methoxy-8-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one,7-Methoxy-8-(3-methyl-2-butenyl)coumarin,7-Methoxy-8-isopentenylcoumarin,8-(3-Methyl-2-butenyl)herniarin,NSC 31868,Osthol,Ostol,Ostole IUPAC Name: 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one SMILES: COc1ccc2C=CC(=O)Oc2c1CC=C(C)C
Bergaptol, TRC
CAS: 486-60-2 Molecular Formula: C11 H6 O4 Molecular Weight (g/mol): 202.16 Synonym: 4-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one,4-Hydroxybergapten,5-Hydroxy-6,7-furanocoumarin,5-Hydroxypsoralen,NSC 341958; IUPAC Name: 4-hydroxyfuro[3,2-g]chromen-7-one SMILES: Oc1c2C=CC(=O)Oc2cc3occc13
Bergapten, TRC
CAS: 484-20-8 Molecular Formula: C12 H8 O4 Molecular Weight (g/mol): 216.19 Synonym: 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-,4-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one,5-MOP,5-Methoxy-6,7-furanocoumarin,5-Methoxypsoralen,8-Demethoxyisoimpinellin,Bergaptan,Bergapten,Bergaptene,Geralen,Heraclin,Majudin,NSC 95437,Psoraderm IUPAC Name: 4-methoxyfuro[3,2-g]chromen-7-one SMILES: COc1c2C=CC(=O)Oc2cc3occc13
Imperatorin, TRC
CAS: 482-44-0 Molecular Formula: C16 H14 O4 Molecular Weight (g/mol): 270.28 Synonym: 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-buten-1-yl)oxy]-,7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-butenyl)oxy]- (8CI,9CI),Imperatorin (6CI),8-Isopent-2-enyloxy-6,7-furanocoumarin,8-Isopentenyloxypsoralene,Ammidin,Marmelide,Marmelosin,NSC 402949 IUPAC Name: 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one SMILES: CC(=CCOc1c2OC(=O)C=Cc2cc3ccoc13)C
Esculin, TRC
CAS: 531-75-9 Molecular Formula: C15 H16 O9 Molecular Weight (g/mol): 340.28 Synonym: 6-(β-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one,Esculin,(-)-Esculin,6,7-Dihydroxycoumarin 6-glucoside,6-(β-D-Glucopyranosyloxy)-7-hydroxycoumarin,Aesculin,Crataegin,Enallachrome,Escosyl,Esculetin 6-O-glucoside,Esculetin 6-β-D-glucoside,Esculine,Esculoside,Polychrom,Polychrome,Vitamin C2 IUPAC Name: 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one SMILES: OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Isopimpinellin, TRC
CAS: 482-27-9 Molecular Formula: C13 H10 O5 Molecular Weight (g/mol): 246.22 Synonym: Isopimpinellin (6CI),4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one,5,8-Dimethoxy-6,7-furanocoumarin,5,8-Dimethoxypsoralen,5-Methoxyxanthotoxin,8-Methoxybergapten,Isoimpinellin,NSC 217988,NSC 401288 IUPAC Name: 4,9-dimethoxyfuro[3,2-g]chromen-7-one SMILES: COc1c2OC(=O)C=Cc2c(OC)c3ccoc13
Psoralen, TRC
CAS: 66-97-7 Molecular Formula: C11 H6 O3 Molecular Weight (g/mol): 186.16 Synonym: 7H-Furo[3,2-g][1]benzopyran-7-one,Furocoumarin (6CI),2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, δ-lactone,6,7-Furanocoumarin,Ficusin,Furo[2',3':7,6]coumarin,Furo[4',5':6,7]coumarin,NSC 404562,Prosuler,Psoralen,Psoralene IUPAC Name: furo[3,2-g]chromen-7-one SMILES: O=C1Oc2cc3occc3cc2C=C1
Praeruptorin A, TRC
CAS: 73069-25-7 Molecular Formula: C21 H22 O7 Molecular Weight (g/mol): 386.4 Synonym: 2-Butenoic acid, 2-methyl-, (9R,10R)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)-rel-,2-Butenoic acid, 2-methyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, [9α(Z),10α]-(±)-,2H,8H-Benzo[1,2-b:3,4-b']dipyran, 2-butenoic acid deriv.,(±)-Praeruptorin A,2-Butenoic acid, 2-methyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, [9α(Z),10α]-,dl-Praeruptorin A,Praeruptorin A,2-Methyl-2-butenoic Acid [9α(Z),10α]-(±)-10-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl Ester,2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-butenoic Acid deriv.,2-Methyl-2-Butenoic Acid [9α(Z),10α]-10-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl Ester; IUPAC Name: [(9S,10S)-10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate SMILES: C\C=C(\C)/C(=O)O[C@H]1[C@@H](OC(=O)C)c2c(OC1(C)C)ccc3C=CC(=O)Oc23
Warfarin, TRC
CAS: 81-81-2 Molecular Formula: C19 H16 O4 Molecular Weight (g/mol): 308.33 Synonym: 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-,Coumarin, 3-(α-acetonylbenzyl)-4-hydroxy- (7CI,8CI),4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one,(RS)-Warfarin,(±)-Warfarin,(±)-Warfarin-alcohol,1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone,3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin,3-(α-Acetonylbenzyl)-4-hydroxycoumarin,3-(α-Phenyl-β-acetylethyl)-4-hydroxycoumarin,4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one,Athrombine-K,Brumolin,Circuvit,Co-Rax,Compound 42,Coumafen,Coumafene,Coumaphen,Coumefene,DL-3-(α-Acetonylbenzyl)-4-hydroxycoumarin,Dethmor,Kumader,Kumadu,Kumatox,Martefarin,NSC 59813,Ratron,Ratron G,Rodafarin,Rodafarin C,Rodex,Temus W,Vampirinip II,Vampirinip III,W.A.R.F. 42,WARF compound 42,Warf 5,Warfarin,Warfarin acid,Zoocoumarin,rac-Warfarin IUPAC Name: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one SMILES: CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3
Isobergapten, TRC
CAS: 482-48-4 Molecular Formula: C12 H8 O4 Molecular Weight (g/mol): 216.19 Synonym: 5-Methoxyangelicin,Isobergaptene IUPAC Name: 5-methoxyfuro[2,3-h]chromen-2-one SMILES: COc1cc2occc2c3OC(=O)C=Cc13
Coumatetralyl, TRC
CAS: 5836-29-3 Molecular Formula: C19 H16 O3 Molecular Weight (g/mol): 292.33 IUPAC Name: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one SMILES: OC1=C(C2CCCc3ccccc23)C(=O)Oc4ccccc14
Urolithin A, TRC
CAS: 1143-70-0 Molecular Formula: C13 H8 O4 Molecular Weight (g/mol): 228.2 Synonym: 6H-Dibenzo[b,d]pyran-6-one, 3,8-dihydroxy- (9CI, ACI),2-Biphenylcarboxylic acid, 2',4,4'-trihydroxy-, δ-lactone (7CI, 8CI),3,8-Dihydroxy-6H-dibenzo[b,d]pyran-6-one (ACI),2',7-Dihydroxy-3,4-benzocoumarin,3,8-Dihydroxybenzo[c]chromen-6-one,3,8-Dihydroxyurolithin,3,8-Hydroxydibenzo-α-pyrone,Urolithin A IUPAC Name: 3,8-dihydroxybenzo[c]chromen-6-one SMILES: Oc1ccc2c(OC(=O)c3cc(O)ccc23)c1