Summary

IMPPAT Phytochemical identifier: IMPHY014669

Phytochemical name: 5'-Hydroxy-3'-methoxysativan

Synonymous chemical names:
7,5'-dihydroxy-2',3',4'-trimethoxyisoflavan

External chemical identifiers:
CID:131752680, ChEBI:175246

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Chemical structure information

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

InChI:
InChI=1S/C18H20O6/c1-21-16-13(8-14(20)17(22-2)18(16)23-3)11-6-10-4-5-12(19)7-15(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3

InChIKey:
DGDBODTZBJMGDR-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC)))O)))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: 1.514

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Chemical structure download