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Phenylpropanoids and polyketides

Phenylpropaniods are organic compounds characterized by having an aromatic ring and a three-carbon propene tail. Polyketides are compounds characterized by having two or more carbonyl functional groups connected with a single carbon atom.
Flavonoids (174)
Phenylpropanoic acids (133)
Coumarins and derivatives (113)
Cinnamic acids and derivatives (98)
Tetracyclines (53)
Isoflavonoids (48)
Macrolide lactams (39)
Diarylheptanoids (38)
Macrolactams (31)
Stilbenes (29)
Cinnamaldehydes (27)
Depsides and depsidones (24)
Anthracyclines (22)
Linear 1 3-diarylpropanoids (20)
Tannins (19)
Macrolides and analogues (8)
Cinnamyl alcohols (6)
Isocoumarins and derivatives (6)
Ochratoxins and related substances (6)
Dihydrocoumarins (3)
Angucyclines (2)

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1 – 15 of 354 results
1

Kaempferol, TRC

CAS: 520-18-3 Molecular Formula: C15 H10 O6 Molecular Weight (g/mol): 286.24 Synonym: Flavone, 3,4',5,7-tetrahydroxy- (7CI,8CI),3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,3,4',5,7-Tetrahydroxyflavone,3,5,7,4'-Tetrahydroxyflavone,3'-Deoxyquercetin,5,7,4'-Trihydroxyflavonol,C.I. 75640,CSU 2056,Indigo Yellow,Kaemferol,Kaempferol,Kaempherol,Kampcetin,Kempferol,NSC 407289,NSC 656277,Nimbecetin,Pelargidenolon,Pelargidenon,Populnetin,Rhamnolutein,Rhamnolutin,Robigenin,Swartziol,Trifolitin IUPAC Name: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one SMILES: OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3

CAS 520-18-3
Molecular Weight (g/mol) 286.24
SMILES OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3
Synonym Flavone, 3,4',5,7-tetrahydroxy- (7CI,8CI),3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,3,4',5,7-Tetrahydroxyflavone,3,5,7,4'-Tetrahydroxyflavone,3'-Deoxyquercetin,5,7,4'-Trihydroxyflavonol,C.I. 75640,CSU 2056,Indigo Yellow,Kaemferol,Kaempferol,Kaempherol,Kampcetin,Kempferol,NSC 407289,NSC 656277,Nimbecetin,Pelargidenolon,Pelargidenon,Populnetin,Rhamnolutein,Rhamnolutin,Robigenin,Swartziol,Trifolitin
IUPAC Name 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Molecular Formula C15 H10 O6
2

Orientin, TRC

CAS: 28608-75-5 Molecular Formula: C21 H20 O11 Molecular Weight (g/mol): 448.38 Synonym: Orientin (6CI,7CI,8CI),4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-β-D-glucopyranosyl-5,7-dihydroxy-,2-(3,4-Dihydroxyphenyl)-8-β-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one,8-β-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone,Luteolin 8-C-glucoside,Luteolin 8-C-β-D-glucopyranoside,Luteolin 8-C-β-glucopyranoside,Luteolin-8-C-glucoside,Luteolin-8-glucoside,Lutexin,Orientin (flavone) IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4

CAS 28608-75-5
Molecular Weight (g/mol) 448.38
SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4
Synonym Orientin (6CI,7CI,8CI),4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-β-D-glucopyranosyl-5,7-dihydroxy-,2-(3,4-Dihydroxyphenyl)-8-β-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one,8-β-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone,Luteolin 8-C-glucoside,Luteolin 8-C-β-D-glucopyranoside,Luteolin 8-C-β-glucopyranoside,Luteolin-8-C-glucoside,Luteolin-8-glucoside,Lutexin,Orientin (flavone)
IUPAC Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Molecular Formula C21 H20 O11
3

Isorhapontin, TRC

CAS: 32727-29-0 Molecular Formula: C21H24O9 Molecular Weight (g/mol): 420.41 IUPAC Name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol SMILES: COc1cc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O

CAS 32727-29-0
Molecular Weight (g/mol) 420.41
SMILES COc1cc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O
IUPAC Name (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Formula C21H24O9
4

Pirarubicin, TRC

CAS: 72496-41-4 Molecular Formula: C32 H37 N O12 Molecular Weight (g/mol): 627.64 Synonym: 5,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-[(2R)-tetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, (8S,10S)-,5,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-(tetrahydro-2H-pyran-2-yl)-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, [8S-[8α,10α(S*)]]-,5,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-[(2R)-tetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)- (9CI),(8S,10S)-10-[[3-Amino-2,3,6-trideoxy-4-O-[(2R)-tetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,12-naphthacenedione,(2' 'R)-4'-O-Tetrahydropyranyladriamycin,(2' 'R)-4'-O-Tetrahydropyranyldoxorubicin,4'-O-Tetrahydropyranyladriamycin,Pinorubicin,Pirarubicin,THP-Adriamycin,Therarubicin IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@@H]6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

CAS 72496-41-4
Molecular Weight (g/mol) 627.64
SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@@H]6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Synonym 5,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-[(2R)-tetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, (8S,10S)-,5,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-(tetrahydro-2H-pyran-2-yl)-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, [8S-[8α,10α(S*)]]-,5,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-[(2R)-tetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)- (9CI),(8S,10S)-10-[[3-Amino-2,3,6-trideoxy-4-O-[(2R)-tetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,12-naphthacenedione,(2' 'R)-4'-O-Tetrahydropyranyladriamycin,(2' 'R)-4'-O-Tetrahydropyranyldoxorubicin,4'-O-Tetrahydropyranyladriamycin,Pinorubicin,Pirarubicin,THP-Adriamycin,Therarubicin
IUPAC Name (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular Formula C32 H37 N O12
5

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

CAS 81-81-2
Molecular Weight (g/mol) 308.33
SMILES CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3
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
Molecular Formula C19 H16 O4
6

Quercetin, TRC

CAS: 117-39-5 Molecular Formula: C15 H10 O7 Molecular Weight (g/mol): 302.24 Synonym: 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-,Flavone, 3,3',4',5,7-pentahydroxy- (7CI,8CI),Flavone, 3,4',5,5',7-pentahydroxy- (6CI),2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one,2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-benzopyran-4-one,3,3',4',5,7-Pentahydroxyflavone,3,5,7,3',4'-Pentahydroxyflavone,3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one,3'-Hydroxykaempferol,C.I. 75670,Corvitin,Cyanidelonon 1522,Korvitin,LDN 0052529,Lipoflavon,Meletin,NSC 57655,NSC 9219,Quercetin,Quercetine,Quercetol,Quertin,Quertine,Sophoretin,Xanthaurine IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one SMILES: OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3

CAS 117-39-5
Molecular Weight (g/mol) 302.24
SMILES OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
Synonym 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-,Flavone, 3,3',4',5,7-pentahydroxy- (7CI,8CI),Flavone, 3,4',5,5',7-pentahydroxy- (6CI),2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one,2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-benzopyran-4-one,3,3',4',5,7-Pentahydroxyflavone,3,5,7,3',4'-Pentahydroxyflavone,3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one,3'-Hydroxykaempferol,C.I. 75670,Corvitin,Cyanidelonon 1522,Korvitin,LDN 0052529,Lipoflavon,Meletin,NSC 57655,NSC 9219,Quercetin,Quercetine,Quercetol,Quertin,Quertine,Sophoretin,Xanthaurine
IUPAC Name 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Molecular Formula C15 H10 O7
7

Lacidipine, TRC

CAS: 103890-78-4 Molecular Formula: C26 H33 N O6 Molecular Weight (g/mol): 455.54 Synonym: Lacidipine,4-[2-[(1E)-3-(1,1-Dimethylethoxy)-3-oxo-1-propenyl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid diethyl ester,(E)-4-[2-[3-(1,1-Dimethylethoxy)-3-oxo-1-propenyl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid diethyl ester,Caldine,GR 43659X,GX 1048,Lacimen,Lacipil,Lacirex,Midotens,Motens IUPAC Name: diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate SMILES: CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\C=C\C(=O)OC(C)(C)C)C(=O)OCC)C

CAS 103890-78-4
Molecular Weight (g/mol) 455.54
SMILES CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\C=C\C(=O)OC(C)(C)C)C(=O)OCC)C
Synonym Lacidipine,4-[2-[(1E)-3-(1,1-Dimethylethoxy)-3-oxo-1-propenyl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid diethyl ester,(E)-4-[2-[3-(1,1-Dimethylethoxy)-3-oxo-1-propenyl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid diethyl ester,Caldine,GR 43659X,GX 1048,Lacimen,Lacipil,Lacirex,Midotens,Motens
IUPAC Name diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Molecular Formula C26 H33 N O6
8

Isoorientin, TRC

CAS: 4261-42-1 Molecular Formula: C21 H20 O11 Molecular Weight (g/mol): 448.38 Synonym: 2-(3,4-Dihydroxyphenyl)-6-β-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one,Homoorientin,Lespecapitioside,Lespecapitoside,Luteolin 6-C-glucoside,Luteolin 6-C-β-D-glucopyranoside,Luteolin 6-C-β-D-glucoside,Lutonaretin IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4

CAS 4261-42-1
Molecular Weight (g/mol) 448.38
SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4
Synonym 2-(3,4-Dihydroxyphenyl)-6-β-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one,Homoorientin,Lespecapitioside,Lespecapitoside,Luteolin 6-C-glucoside,Luteolin 6-C-β-D-glucopyranoside,Luteolin 6-C-β-D-glucoside,Lutonaretin
IUPAC Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Molecular Formula C21 H20 O11
9

Myricetin, TRC

CAS: 529-44-2 Molecular Formula: C15 H10 O8 Molecular Weight (g/mol): 318.24 Synonym: Flavone, 3,3',4',5,5',7-hexahydroxy- (8CI),3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one,3,3',4',5,5',7-Hexahydroxyflavone,3,5,7,3',4',5'-Hexahydroxyflavone,3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one,3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one,Cannabiscetin,LDN 0014058,Myricetin,Myricetol,NCBI 5281672,NSC 407290,4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)- IUPAC Name: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one SMILES: OC1=C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3

CAS 529-44-2
Molecular Weight (g/mol) 318.24
SMILES OC1=C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3
Synonym Flavone, 3,3',4',5,5',7-hexahydroxy- (8CI),3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one,3,3',4',5,5',7-Hexahydroxyflavone,3,5,7,3',4',5'-Hexahydroxyflavone,3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one,3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one,Cannabiscetin,LDN 0014058,Myricetin,Myricetol,NCBI 5281672,NSC 407290,4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-
IUPAC Name 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Molecular Formula C15 H10 O8
10

(-)-Epicatechin, TRC

CAS: 490-46-0 Molecular Formula: C15 H14 O6 Molecular Weight (g/mol): 290.27 Synonym: (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol,2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-,Epicatechol, (-)- (8CI),(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol,(-)-(2R:3R)-5,7,3',4'-Tetrahydroxyflavan-3-ol,(-)-Epicatechin,(-)-Epicatechol,(2R,3R)-(-)-Epicatechin,Epicatechin,Epicatechol,L-Epicatechin,NSC 81161,epi-Catechin,epi-Catechol,l-Acacatechin,l-Epicatechin,l-Epicatechol IUPAC Name: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol SMILES: O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

CAS 490-46-0
Molecular Weight (g/mol) 290.27
SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3
Synonym (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol,2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-,Epicatechol, (-)- (8CI),(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol,(-)-(2R:3R)-5,7,3',4'-Tetrahydroxyflavan-3-ol,(-)-Epicatechin,(-)-Epicatechol,(2R,3R)-(-)-Epicatechin,Epicatechin,Epicatechol,L-Epicatechin,NSC 81161,epi-Catechin,epi-Catechol,l-Acacatechin,l-Epicatechin,l-Epicatechol
IUPAC Name (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular Formula C15 H14 O6
11

Neoponcirin, TRC

CAS: 14259-47-3 Molecular Formula: C28 H34 O14 Molecular Weight (g/mol): 594.56 Synonym: 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-, (2S)-,4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-, (S)-,Didymin (8CI),Flavanone, 5,7-dihydroxy-4'-methoxy-, 7β-rutinoside (7CI),(2S)-7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one,4'-Methoxy-5,7-dihydroxyflavanone 7-O-rutinoside,Didymine,Isosakuranetin 7-O-rutinoside,Isosakuranetin 7-rutinoside,Neoponcirin IUPAC Name: (2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one SMILES: COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

CAS 14259-47-3
Molecular Weight (g/mol) 594.56
SMILES COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2
Synonym 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-, (2S)-,4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-, (S)-,Didymin (8CI),Flavanone, 5,7-dihydroxy-4'-methoxy-, 7β-rutinoside (7CI),(2S)-7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one,4'-Methoxy-5,7-dihydroxyflavanone 7-O-rutinoside,Didymine,Isosakuranetin 7-O-rutinoside,Isosakuranetin 7-rutinoside,Neoponcirin
IUPAC Name (2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Molecular Formula C28 H34 O14
12

Tipifarnib, TRC

CAS: 192185-72-1 Molecular Formula: C27 H22 Cl2 N4 O Molecular Weight (g/mol): 489.4 IUPAC Name: 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one SMILES: CN1C(=O)C=C(c2cccc(Cl)c2)c3cc(ccc13)[C@](N)(c4ccc(Cl)cc4)c5cncn5C

CAS 192185-72-1
Molecular Weight (g/mol) 489.4
SMILES CN1C(=O)C=C(c2cccc(Cl)c2)c3cc(ccc13)[C@](N)(c4ccc(Cl)cc4)c5cncn5C
IUPAC Name 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
Molecular Formula C27 H22 Cl2 N4 O
13

Kaempferitrin, TRC

CAS: 482-38-2 Molecular Formula: C27 H30 O14 Molecular Weight (g/mol): 578.52 Synonym: 4H-1-Benzopyran-4-one, 3,7-bis[(6-deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-,Kaempferitrin (6CI,7CI,8CI),3,4',5,7-Tetrahydroxyflavone 3,7-dirhamnoside,3,7-Bis[(6-deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,Kaempferol 3,7-O-α-L-dirhamnoside,Kaempferol 3,7-bisrhamnoside,Kaempferol 3,7-di-O-rhamnopyranoside,Kaempferol 3,7-di-O-rhamnoside,Kaempferol 3,7-di-O-α-L-rhamnopyranoside,Kaempferol 3,7-di-α-L-rhamnopyranoside,Kaempferol 3,7-di-α-L-rhamnoside,Kaempferol 3,7-dirhamnoside,Kaempferol 3-O-rhamnoside 7-O-rhamnoside,Kaempferol 3-O-α-L-rhamnopyranoside 7-O-α-L-rhamnopyranoside,Kaempferol-3,7-O-dirhamnose,Lespedin,Lespenephryl IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one SMILES: C[C@@H]1O[C@@H](OC2=C(Oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3C2=O)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O

CAS 482-38-2
Molecular Weight (g/mol) 578.52
SMILES C[C@@H]1O[C@@H](OC2=C(Oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3C2=O)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O
Synonym 4H-1-Benzopyran-4-one, 3,7-bis[(6-deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-,Kaempferitrin (6CI,7CI,8CI),3,4',5,7-Tetrahydroxyflavone 3,7-dirhamnoside,3,7-Bis[(6-deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,Kaempferol 3,7-O-α-L-dirhamnoside,Kaempferol 3,7-bisrhamnoside,Kaempferol 3,7-di-O-rhamnopyranoside,Kaempferol 3,7-di-O-rhamnoside,Kaempferol 3,7-di-O-α-L-rhamnopyranoside,Kaempferol 3,7-di-α-L-rhamnopyranoside,Kaempferol 3,7-di-α-L-rhamnoside,Kaempferol 3,7-dirhamnoside,Kaempferol 3-O-rhamnoside 7-O-rhamnoside,Kaempferol 3-O-α-L-rhamnopyranoside 7-O-α-L-rhamnopyranoside,Kaempferol-3,7-O-dirhamnose,Lespedin,Lespenephryl
IUPAC Name 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
Molecular Formula C27 H30 O14
14

Ascomycin, TRC

CAS: 104987-12-4 Molecular Formula: C43 H69 N O12 Molecular Weight (g/mol): 792.01 Synonym: Tacrolimus Related Compound A, Ascomycin,Changchuanmycin,FK 520,FR 520,FR 900520,Immunomycin,L 683590,15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-,15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-, [3S-[3R*[E(1S*,3S*,4S*)],4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*]]-,(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone SMILES: CC[C@@H]1\C=C(/C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC)\C

CAS 104987-12-4
Molecular Weight (g/mol) 792.01
SMILES CC[C@@H]1\C=C(/C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC)\C
Synonym Tacrolimus Related Compound A, Ascomycin,Changchuanmycin,FK 520,FR 520,FR 900520,Immunomycin,L 683590,15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-,15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-, [3S-[3R*[E(1S*,3S*,4S*)],4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*]]-,(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone
IUPAC Name (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Molecular Formula C43 H69 N O12
15

Octinoxate, TRC

CAS: 5466-77-3 Molecular Formula: C18 H26 O3 Molecular Weight (g/mol): 290.4 Synonym: 2-Ethylhexyl 4-methoxycinnamate,2-Ethylhexyl methoxycinnamate,2-Ethylhexyl p-methoxycinnamate,3-(4-Methoxyphenyl)-2-propenoic acid 2-ethylhexyl ester,4-Methoxycinnamic acid 2-ethylhexyl ester,Escalol 557,Escalol 557NB,Escalol 557T,Ethylhexyl methoxycinnamate,Ethylhexyl p-methoxycinnamate,Eusolex 2292,Eusolex UV-Pearls OMC,Jeescreen OMC,NSC 26466,Neo Heliopan AV,Nomcort TAB,Nomcort TAB-R,Octinoxate,Octyl 4-methoxycinnamate,Octyl methoxycinnamate,Octyl p-methoxycinnamate,Parsol MCX,Parsol MCX-SA,Parsol MOX,Solarom OMC,Sun Caps 664,Sunscreen AV,Tinosorb OMC,Uvinul 3088,Uvinul MC 80,Uvinul MC 80N,Uvinul MC 90,p-Methoxycinnamic acid 2-ethylhexyl ester IUPAC Name: 2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate SMILES: CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1

CAS 5466-77-3
Molecular Weight (g/mol) 290.4
SMILES CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1
Synonym 2-Ethylhexyl 4-methoxycinnamate,2-Ethylhexyl methoxycinnamate,2-Ethylhexyl p-methoxycinnamate,3-(4-Methoxyphenyl)-2-propenoic acid 2-ethylhexyl ester,4-Methoxycinnamic acid 2-ethylhexyl ester,Escalol 557,Escalol 557NB,Escalol 557T,Ethylhexyl methoxycinnamate,Ethylhexyl p-methoxycinnamate,Eusolex 2292,Eusolex UV-Pearls OMC,Jeescreen OMC,NSC 26466,Neo Heliopan AV,Nomcort TAB,Nomcort TAB-R,Octinoxate,Octyl 4-methoxycinnamate,Octyl methoxycinnamate,Octyl p-methoxycinnamate,Parsol MCX,Parsol MCX-SA,Parsol MOX,Solarom OMC,Sun Caps 664,Sunscreen AV,Tinosorb OMC,Uvinul 3088,Uvinul MC 80,Uvinul MC 80N,Uvinul MC 90,p-Methoxycinnamic acid 2-ethylhexyl ester
IUPAC Name 2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
Molecular Formula C18 H26 O3