Summary

IMPPAT Phytochemical identifier: IMPHY009116

Phytochemical name: 7,3'-Dihydroxy-4'-methoxy-4-phenylcoumarin

Synonymous chemical names:
volubolin

External chemical identifiers:
CID:14283882

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1cc(=O)oc2c1ccc(c2)O

InChI:
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-16(19)21-15-7-10(17)3-4-11(12)15/h2-8,17-18H,1H3

InChIKey:
XJDROYOXULNAIQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))ccc=O)occ6cccc6)O

Functional groups:
c=O, cO, 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: 0.744

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Chemical structure download