Summary

IMPPAT Phytochemical identifier: IMPHY008473

Phytochemical name: Isovolubilin

Synonymous chemical names:
isovolubilin, isovolubilin (6-c-α-l-rhamnopyranosylgenistein-4'-7-dimethylether)

External chemical identifiers:
CID:44257334, ChEBI:167978

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Chemical structure information

SMILES:
COc1cc2occ(c(=O)c2c(c1[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)O)c1ccc(cc1)OC

InChI:
InChI=1S/C23H24O9/c1-10-18(24)21(27)22(28)23(32-10)17-14(30-3)8-15-16(20(17)26)19(25)13(9-31-15)11-4-6-12(29-2)7-5-11/h4-10,18,21-24,26-28H,1-3H3/t10?,18-,21-,22?,23-/m0/s1

InChIKey:
MUVXOBQROCNFJU-OHDPDHAWSA-N

DeepSMILES:
COcccoccc=O)c6cc%10[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))O))))cccccc6))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCC(C3CCCCO3)CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CCC(C3CCCCC3)CC21

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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: 1.636

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Chemical structure download