Summary

IMPPAT Phytochemical identifier: IMPHY009645

Phytochemical name: 6,7-Dimethoxy-4-phenylcoumarin

Synonymous chemical names:
methyl dalbergin, methyldalbergin

External chemical identifiers:
CID:1235191, ChEMBL:CHEMBL3289675, ZINC:ZINC000001017928

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)oc(=O)cc2c1ccccc1

InChI:
InChI=1S/C17H14O4/c1-19-15-8-13-12(11-6-4-3-5-7-11)9-17(18)21-14(13)10-16(15)20-2/h3-10H,1-2H3

InChIKey:
BUZZVHCRHOIKOC-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))oc=O)cc6cccccc6

Functional groups:
c=O, cOC, 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: 0.163

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Chemical structure download