Summary

IMPPAT Phytochemical identifier: IMPHY013218

Phytochemical name: Genistein 5-glucoside

Synonymous chemical names:
genistein-5-glucoside

External chemical identifiers:
CID:14583642, ChEBI:176087

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Chemical structure information

SMILES:
OCC1OC(Oc2cc(O)cc3c2c(=O)c(co3)c2ccc(cc2)O)C(C(C1O)O)O

InChI:
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-14-6-11(24)5-13-16(14)17(25)12(8-29-13)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2

InChIKey:
TXLQONQJSWSJJX-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccO)ccc6c=O)cco6))cccccc6))O))))))))))))))CCC6O))O))O

Functional groups:
CO, c=O, cO, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cccc(OC3CCCCO3)c12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCC(OC3CCCCO3)C21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CCCC(CC3CCCCC3)C21

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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: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.019

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Chemical structure download