Summary

IMPPAT Phytochemical identifier: IMPHY014656

Phytochemical name: 2'-Hydroxygenistein 8-C-glucoside

Synonymous chemical names:
2',4',5,7-tetrahydroxy-8-c-glucosylisoflavone, 2',4',5,7-tetrahydroxy-8-c-glucosylisoflavone (2-hydroxygenistein-8-c-glucoside), 2'-hydroxygenistein 8-c glucoside

External chemical identifiers:
CID:129847945

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Chemical structure information

SMILES:
OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(cc1O)O)O

InChI:
InChI=1S/C21H20O11/c22-5-13-17(28)18(29)19(30)21(32-13)15-12(26)4-11(25)14-16(27)9(6-31-20(14)15)8-2-1-7(23)3-10(8)24/h1-4,6,13,17-19,21-26,28-30H,5H2/t13-,17-,18+,19-,21?/m1/s1

InChIKey:
HXZMIYTWLNHLCX-CFVFPOCXSA-N

DeepSMILES:
OC[C@H]OC[C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6O)))O))))))))))O

Functional groups:
CO, COC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid c-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.106

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Chemical structure download