Summary

IMPPAT Phytochemical identifier: IMPHY004737

Phytochemical name: 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan

Synonymous chemical names:
2-o-methylphaseollidinisoflavan

External chemical identifiers:
CID:44257507, ChEBI:175318

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Chemical structure information

SMILES:
COc1c(ccc(c1CC=C(C)C)O)C1COc2c(C1)ccc(c2)O

InChI:
InChI=1S/C21H24O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3

InChIKey:
ZEJRFMCOSHZBRD-UHFFFAOYSA-N

DeepSMILES:
COcccccc6CC=CC)C)))))O))))CCOccC6)cccc6)O

Functional groups:
CC=C(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2COc3ccccc3C2)cc1

Scaffold Graph/Node level:
C1CCC(C2COC3CCCCC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 1.941

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Chemical structure download