Summary

IMPPAT Phytochemical identifier: IMPHY005881

Phytochemical name: Coumarine, 6-(7-hydroxycoumarin-8-yl)-7-methoxy-

Synonymous chemical names:
bhubaneswin

External chemical identifiers:
CID:5379164, ZINC:ZINC000013482053

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2cc1c1c(O)ccc2c1oc(=O)cc2

InChI:
InChI=1S/C19H12O6/c1-23-15-9-14-11(4-7-16(21)24-14)8-12(15)18-13(20)5-2-10-3-6-17(22)25-19(10)18/h2-9,20H,1H3

InChIKey:
FPNXOLDQQJUBJG-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10ccO)cccc6oc=O)cc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc(-c3cccc4ccc(=O)oc34)ccc2o1

Scaffold Graph/Node level:
OC1CCC2CC(C3CCCC4CCC(O)OC43)CCC2O1

Scaffold Graph level:
CC1CCC2CC(C3CCCC4CCC(C)CC43)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.046

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Chemical structure download