Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003807

Phytochemical name: 7,8-Dimethoxycoumarin

Synonymous chemical names:
daphnetin dimethyl ether, Daphnetin dimethyl ether, 7,8-dimethoxy coumarin

External chemical identifiers:
CID:CID_142768, ZINC:ZINC000000058039, SureChEMBL:SCHEMBL3362753, MolPort-000-881-867

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1oc(=O)cc2

InChI:
InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3

InChIKey:
CHBBSMUTOCUVDW-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6oc=O)cc6

Functional groups:
cOC, coc, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.966

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Chemical structure download