Summary

IMPPAT Phytochemical identifier: IMPHY000862

Phytochemical name: Isoflavan

Synonymous chemical names:
isoflavan

External chemical identifiers:
CID:500472, ChEMBL:CHEMBL1957039, ChEBI:38740, SureChEMBL:SCHEMBL577507

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Chemical structure information

SMILES:
c1ccc(cc1)C1COc2c(C1)cccc2

InChI:
InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2

InChIKey:
NNQSGBRGJHSRFN-UHFFFAOYSA-N

DeepSMILES:
cccccc6))CCOccC6)cccc6

Functional groups:
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: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 0.394

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Chemical structure download