Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008277

Phytochemical name: 7-Hydroxy-6-methoxy-4-phenylcoumarin

Synonymous chemical names:
isodalbergin

External chemical identifiers:
CID:CID_5318543, ZINC:ZINC000013339734

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Chemical structure information

SMILES:
COc1cc2c(cc1O)oc(=O)cc2c1ccccc1

InChI:
InChI=1S/C16H12O4/c1-19-15-7-12-11(10-5-3-2-4-6-10)8-16(18)20-14(12)9-13(15)17/h2-9,17H,1H3

InChIKey:
JHRWCFFXJIFILI-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))oc=O)cc6cccccc6

Functional groups:
cO, cOC, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccccc2o1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Neoflavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Neoflavonoids

NP-Likeness score: 0.519

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Chemical structure download