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Isoflavonoids

Organic compounds that are isomers of flavonoids with a 3-phenylchromen-4-one backbone; also known as phytoestrogens.

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1

Daidzin, 98%

CAS: 552-66-9 Molecular Formula: C21H20O9 Molecular Weight (g/mol): 416.38 MDL Number: MFCD00017466 InChI Key: KYQZWONCHDNPDP-QNDFHXLGSA-N Synonym: daidzin,daidzoside,daidzein 7-o-glucoside,daidzein 7-glucoside,daidzein-7-glucoside,daidzein 7-o-beta-d-glucoside,unii-4r2x91a5m5,daidzein-7-o-glucoside,7-beta-d-glucopyranosyloxy-3-4-hydroxyphenyl-4h-1-benzopyran-4-one,7-o-b-d-glucopyranoside PubChem CID: 107971 ChEBI: CHEBI:42202 IUPAC Name: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one SMILES: OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

PubChem CID 107971
CAS 552-66-9
Molecular Weight (g/mol) 416.38
ChEBI CHEBI:42202
MDL Number MFCD00017466
SMILES OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Synonym daidzin,daidzoside,daidzein 7-o-glucoside,daidzein 7-glucoside,daidzein-7-glucoside,daidzein 7-o-beta-d-glucoside,unii-4r2x91a5m5,daidzein-7-o-glucoside,7-beta-d-glucopyranosyloxy-3-4-hydroxyphenyl-4h-1-benzopyran-4-one,7-o-b-d-glucopyranoside
IUPAC Name 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
InChI Key KYQZWONCHDNPDP-QNDFHXLGSA-N
Molecular Formula C21H20O9
2

Genistin, 99+%, Thermo Scientific Chemicals

CAS: 529-59-9 Molecular Formula: C21H20O10 Molecular Weight (g/mol): 432.381 MDL Number: MFCD00016883 InChI Key: ZCOLJUOHXJRHDI-CMWLGVBASA-N Synonym: genistin,genistine,genisteol 7-monoglucoside,genistoside,genistein 7-glucoside,glucosyl-7-genistein,genistein 7-o-beta-d-glucoside,unii-1pog3scn5t,genistein glucoside,genistein-7-glucoside PubChem CID: 5281377 ChEBI: CHEBI:27514 IUPAC Name: 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O

PubChem CID 5281377
CAS 529-59-9
Molecular Weight (g/mol) 432.381
ChEBI CHEBI:27514
MDL Number MFCD00016883
SMILES C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Synonym genistin,genistine,genisteol 7-monoglucoside,genistoside,genistein 7-glucoside,glucosyl-7-genistein,genistein 7-o-beta-d-glucoside,unii-1pog3scn5t,genistein glucoside,genistein-7-glucoside
IUPAC Name 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
InChI Key ZCOLJUOHXJRHDI-CMWLGVBASA-N
Molecular Formula C21H20O10
3

Genkwanin, TRC

CAS: 437-64-9 Molecular Formula: C16 H12 O5 Molecular Weight (g/mol): 284.26 Synonym: 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-,Flavone, 4',5-dihydroxy-7-methoxy- (7CI,8CI),Genkwanin (6CI),4',5-Dihydroxy-7-methoxyflavone,5,4'-Dihydroxy-7-methoxyflavone,5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one,7-Methylapigenin,7-O-Methylapigenin,Apigenin 7-O-methyl ether,Apigenin 7-methyl ether,Puddumetin IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one SMILES: COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)cc3

CAS 437-64-9
Molecular Weight (g/mol) 284.26
SMILES COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)cc3
Synonym 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-,Flavone, 4',5-dihydroxy-7-methoxy- (7CI,8CI),Genkwanin (6CI),4',5-Dihydroxy-7-methoxyflavone,5,4'-Dihydroxy-7-methoxyflavone,5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one,7-Methylapigenin,7-O-Methylapigenin,Apigenin 7-O-methyl ether,Apigenin 7-methyl ether,Puddumetin
IUPAC Name 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Molecular Formula C16 H12 O5
4

Genistein Diglucuronide, TRC

CAS: 428438-35-1 Molecular Formula: C27H26O17 Molecular Weight (g/mol): 622.49 Synonym: β-D-Glucopyranosiduronic Acid 4-[7-(β-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-3-yl]phenyl IUPAC Name: (2S,3S,4S,5R,6S)-6-(4-(7-(((2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid SMILES: O=C1C2=C(O)C=C(O[C@@H]([C@@H]3O)O[C@H](C(O)=O)[C@@H](O)[C@@H]3O)C=C2OC=C1C4=CC=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O5)C=C4

CAS 428438-35-1
Molecular Weight (g/mol) 622.49
SMILES O=C1C2=C(O)C=C(O[C@@H]([C@@H]3O)O[C@H](C(O)=O)[C@@H](O)[C@@H]3O)C=C2OC=C1C4=CC=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O5)C=C4
Synonym β-D-Glucopyranosiduronic Acid 4-[7-(β-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-3-yl]phenyl
IUPAC Name (2S,3S,4S,5R,6S)-6-(4-(7-(((2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Molecular Formula C27H26O17
5

Dihydroformononetin, TRC

CAS: 4626-22-6 Molecular Formula: C16 H14 O4 Molecular Weight (g/mol): 270.281 IUPAC Name: 7-hydroxy-3-(4-methoxyphenyl)chroman-4-one SMILES: COc1ccc(cc1)C2COc3cc(O)ccc3C2=O

CAS 4626-22-6
Molecular Weight (g/mol) 270.281
SMILES COc1ccc(cc1)C2COc3cc(O)ccc3C2=O
IUPAC Name 7-hydroxy-3-(4-methoxyphenyl)chroman-4-one
Molecular Formula C16 H14 O4
6

Genistein 7-Beta-D-Glucuronide, TRC

CAS: 38482-81-4 Molecular Formula: C21 H18 O11 Molecular Weight (g/mol): 446.36 Synonym: 5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-Glucopyranosiduronic Acid; IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid SMILES: O[C@H]1[C@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O

CAS 38482-81-4
Molecular Weight (g/mol) 446.36
SMILES O[C@H]1[C@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O
Synonym 5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-Glucopyranosiduronic Acid;
IUPAC Name (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Molecular Formula C21 H18 O11
7

Glycitin, TRC

CAS: 40246-10-4 Molecular Formula: C22 H22 O10 Molecular Weight (g/mol): 446.4 Synonym: 7-(β-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one,Glycitein 7-O-glucoside,Glycitein 7-O-β-glucoside,Glycitein-7-β-O-glucoside,Glycitin IUPAC Name: 3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one SMILES: COc1cc2C(=O)C(=COc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)cc4

CAS 40246-10-4
Molecular Weight (g/mol) 446.4
SMILES COc1cc2C(=O)C(=COc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)cc4
Synonym 7-(β-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one,Glycitein 7-O-glucoside,Glycitein 7-O-β-glucoside,Glycitein-7-β-O-glucoside,Glycitin
IUPAC Name 3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular Formula C22 H22 O10
8

Puerarin, TRC

CAS: 3681-99-0 Molecular Formula: C21 H20 O9 Molecular Weight (g/mol): 416.38 Synonym: 4H-1-Benzopyran-4-one, 8-β-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-,Puerarin (6CI,7CI,8CI),8-β-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,Daidzein 8-C-glucoside,Kakonein,NPI 031G IUPAC Name: 7-hydroxy-3-(4-hydroxyphenyl)-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)ccc3C(=O)C(=COc23)c4ccc(O)cc4

CAS 3681-99-0
Molecular Weight (g/mol) 416.38
SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc4
Synonym 4H-1-Benzopyran-4-one, 8-β-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-,Puerarin (6CI,7CI,8CI),8-β-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,Daidzein 8-C-glucoside,Kakonein,NPI 031G
IUPAC Name 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Molecular Formula C21 H20 O9
9

Daidzin, TRC

CAS: 552-66-9 Molecular Formula: C21 H20 O9 Molecular Weight (g/mol): 416.38 Synonym: 7-(β-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,Daidzin (6CI,7CI,8CI),7-(β-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,7,4'-Dihydroxyisoflavone 7-glucoside,Daidzein 7-O-glucoside,Daidzein 7-glucoside,Daidzoside,NPI 031D IUPAC Name: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one SMILES: OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O

CAS 552-66-9
Molecular Weight (g/mol) 416.38
SMILES OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O
Synonym 7-(β-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,Daidzin (6CI,7CI,8CI),7-(β-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,7,4'-Dihydroxyisoflavone 7-glucoside,Daidzein 7-O-glucoside,Daidzein 7-glucoside,Daidzoside,NPI 031D
IUPAC Name 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular Formula C21 H20 O9
10

Formononetin, TRC

CAS: 485-72-3 Molecular Formula: C16 H12 O4 Molecular Weight (g/mol): 268.26 Synonym: Formononetin,Formononetin IUPAC Name: 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

CAS 485-72-3
Molecular Weight (g/mol) 268.26
SMILES COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O
Synonym Formononetin,Formononetin
IUPAC Name 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Molecular Formula C16 H12 O4
11

3'-Hydroxypuerarin, TRC

CAS: 117060-54-5 Molecular Formula: C21 H20 O10 Molecular Weight (g/mol): 432.38 Synonym: 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-8-β-D-glucopyranosyl-7-hydroxy-,3-(3,4-Dihydroxyphenyl)-8-β-D-glucopyranosyl-7-hydroxy-4H-1-benzopyran-4-one,3'-Hydroxypuerarin,8-C-Glucosyl-7,3',4'-trihydroxyisoflavone,NPI 031H,PG 1 IUPAC Name: 3-(3,4-dihydroxyphenyl)-7-hydroxy-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)ccc3C(=O)C(=COc23)c4ccc(O)c(O)c4

CAS 117060-54-5
Molecular Weight (g/mol) 432.38
SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)ccc3C(=O)C(=COc23)c4ccc(O)c(O)c4
Synonym 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-8-β-D-glucopyranosyl-7-hydroxy-,3-(3,4-Dihydroxyphenyl)-8-β-D-glucopyranosyl-7-hydroxy-4H-1-benzopyran-4-one,3'-Hydroxypuerarin,8-C-Glucosyl-7,3',4'-trihydroxyisoflavone,NPI 031H,PG 1
IUPAC Name 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Molecular Formula C21 H20 O10
12

Genistein 4'-beta-D-glucopyranoside, TRC

CAS: 152-95-4 Molecular Formula: C21 H20 O10 Molecular Weight (g/mol): 432.38 Synonym: 4H-1-Benzopyran-4-one, 3-[4-(β-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-,Sophoricoside (6CI,7CI,8CI),3-[4-(β-D-Glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one,4',5,7-Trihydroxyisoflavone 4'-β-D-glucopyranoside,5',7'-Dihydroxy-4'-glucosyloxyisoflavone,Genistein 4'-O-glucoside,Genistein, 4'-β-D-glucopyranoside IUPAC Name: 5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)C3=COc4cc(O)cc(O)c4C3=O)[C@H](O)[C@@H](O)[C@@H]1O

CAS 152-95-4
Molecular Weight (g/mol) 432.38
SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)C3=COc4cc(O)cc(O)c4C3=O)[C@H](O)[C@@H](O)[C@@H]1O
Synonym 4H-1-Benzopyran-4-one, 3-[4-(β-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-,Sophoricoside (6CI,7CI,8CI),3-[4-(β-D-Glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one,4',5,7-Trihydroxyisoflavone 4'-β-D-glucopyranoside,5',7'-Dihydroxy-4'-glucosyloxyisoflavone,Genistein 4'-O-glucoside,Genistein, 4'-β-D-glucopyranoside
IUPAC Name 5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Molecular Formula C21 H20 O10
14

5’-Hydroxyequol, TRC

CAS: 65998-44-9 Molecular Formula: C15H14O4 Molecular Weight (g/mol): 258.27 Synonym: Isoflavan-4',5,7-triol,3,4-dihydro-3-(4-Hydroxyphenyl)-2H-1-benzopyran-5,7-diol,3-(4-Hydroxyphenyl)chroman-5,7-diol SMILES: OC(C=C1)=CC=C1C2CC3=C(O)C=C(O)C=C3OC2

CAS 65998-44-9
Molecular Weight (g/mol) 258.27
SMILES OC(C=C1)=CC=C1C2CC3=C(O)C=C(O)C=C3OC2
Synonym Isoflavan-4',5,7-triol,3,4-dihydro-3-(4-Hydroxyphenyl)-2H-1-benzopyran-5,7-diol,3-(4-Hydroxyphenyl)chroman-5,7-diol
Molecular Formula C15H14O4
15

Genistin, TRC

CAS: 529-59-9 Molecular Formula: C21 H20 O10 Molecular Weight (g/mol): 432.38 Synonym: 7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,Genistin (6CI,7CI,8CI),7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,4',5,7-Trihydroxyisoflavone 7-β-D-glucopyranoside,5,4'-Di-hydroxyisoflavone-7-O-β-D-glucopyranoside,Genistein 7-O-glucoside,Genistein 7-O-β-D-glucopyranoside,Genistein 7-O-β-D-glucoside,Genistein 7-O-β-glucoside,Genistein, 7-β-D-glucopyranoside,Genisteol 7-monoglucoside,Genistine,Genistoside,NSC 5112 IUPAC Name: 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O

CAS 529-59-9
Molecular Weight (g/mol) 432.38
SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O
Synonym 7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,Genistin (6CI,7CI,8CI),7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,4',5,7-Trihydroxyisoflavone 7-β-D-glucopyranoside,5,4'-Di-hydroxyisoflavone-7-O-β-D-glucopyranoside,Genistein 7-O-glucoside,Genistein 7-O-β-D-glucopyranoside,Genistein 7-O-β-D-glucoside,Genistein 7-O-β-glucoside,Genistein, 7-β-D-glucopyranoside,Genisteol 7-monoglucoside,Genistine,Genistoside,NSC 5112
IUPAC Name 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular Formula C21 H20 O10