Summary

IMPPAT Phytochemical identifier: IMPHY013655

Phytochemical name: Hydroxygenistein

Synonymous chemical names:
hydroxygenistein

External chemical identifiers:
CID:129636354

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(=O)c(c3O)c2ccc(cc2)O)C(C([C@@H]1O)O)O

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

InChIKey:
RLWUVXWTTCLDMO-ACTPKOLHSA-N

DeepSMILES:
OCCO[C@@H]OcccO)ccc6)oc=O)cc6O))cccccc6))O))))))))))))))CC[C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc(OC3CCCCO3)ccc2cc1-c1ccccc1

Scaffold Graph/Node level:
OC1OC2CC(OC3CCCCO3)CCC2CC1C1CCCCC1

Scaffold Graph level:
CC1CC2CC(CC3CCCCC3)CCC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.786

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Chemical structure download