Summary

IMPPAT Phytochemical identifier: IMPHY001443

Phytochemical name: 5,6,7-Trimethoxycoumarin

Synonymous chemical names:
5,6,7-trimethoxycoumarin, 567-trimethoxycoumarin

External chemical identifiers:
CID:148724, ChEMBL:CHEMBL607537, ChEBI:28126, ZINC:ZINC000000898345, SureChEMBL:SCHEMBL4743900, MolPort-005-945-820

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2c(c1OC)OC

InChI:
InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3

InChIKey:
FOBNRKTURPWTQX-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10OC)))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: 0.78

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Chemical structure download