Summary

IMPPAT Phytochemical identifier: IMPHY002074

Phytochemical name: Isoflavone glycoside

Synonymous chemical names:
isoflavone glycoside

External chemical identifiers:
CID:121596018

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)cc(c(c3)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-3-1-9(2-4-10)12-8-29-15-6-14(24)13(23)5-11(15)17(12)25/h1-6,8,16,18-24,26-28H,7H2/t16-,18-,19+,20-,21-/m1/s1

InChIKey:
ZWSNUPOSLDAWJS-QNDFHXLGSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))ccoccc6=O))cccc6)O))O)))))))))))))[C@@H][C@H][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=c1c(-c2ccc(OC3CCCCO3)cc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC(OC3CCCCO3)CC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC(CC2CCCCC2)CC1

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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: 1.586

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Chemical structure download