Summary

IMPPAT Phytochemical identifier: IMPHY001665

Phytochemical name: Bonducellin

Synonymous chemical names:
7-hydroxy-4'-methoxyhomoisoflavone(bonducelline), bonducellin

External chemical identifiers:
CID:14079439, ChEMBL:CHEMBL450675, ZINC:ZINC000014454949

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Chemical structure information

SMILES:
COc1ccc(cc1)/C=C/1COc2c(C1=O)ccc(c2)O

InChI:
InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+

InChIKey:
DLQSYZMPSWHYMW-XYOKQWHBSA-N

DeepSMILES:
COcccccc6))/C=CCOccC6=O))cccc6)O

Functional groups:
c/C=C(C)C(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)COc2ccccc21

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Homoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Aurones

NP-Likeness score: 0.533

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Chemical structure download