Summary

IMPPAT Phytochemical identifier: IMPHY006397

Phytochemical name: 4,6,7-Trimethoxy-5-methylcoumarin

Synonymous chemical names:
4,6,7-trimethoxy-5-methyl-chromen-2-one, 4,6,7-trimethoxy-5-methylcoumarin

External chemical identifiers:
CID:54025699, ZINC:ZINC000014814582, MolPort-023-298-871

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Chemical structure information

SMILES:
COc1cc2oc(=O)cc(c2c(c1OC)C)OC

InChI:
InChI=1S/C13H14O5/c1-7-12-8(15-2)6-11(14)18-9(12)5-10(16-3)13(7)17-4/h5-6H,1-4H3

InChIKey:
LCAADQKZOBZHRD-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10OC)))C)))OC

Functional groups:
c=O, cOC, coc

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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: 0.768

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Chemical structure download