Summary

IMPPAT Phytochemical identifier: IMPHY013485

Phytochemical name: 7-Hydroxy-2',3',4'-trimethoxyisoflavan

Synonymous chemical names:
7-hydroxy-2',3',4'-trimethoxyisoflavan

External chemical identifiers:
CID:54100766, ChEBI:175069, SureChEMBL:SCHEMBL4726506

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Chemical structure information

SMILES:
COc1c(ccc(c1OC)OC)C1COc2c(C1)ccc(c2)O

InChI:
InChI=1S/C18H20O5/c1-20-15-7-6-14(17(21-2)18(15)22-3)12-8-11-4-5-13(19)9-16(11)23-10-12/h4-7,9,12,19H,8,10H2,1-3H3

InChIKey:
NAIULWLSYSLHJW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC)))))CCOccC6)cccc6)O

Functional groups:
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: 1.136

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Chemical structure download