Summary

IMPPAT Phytochemical identifier: IMPHY007106

Phytochemical name: 5,7,8-Trimethoxycoumarin

Synonymous chemical names:
5,7,8-trimethoxycoumarin

External chemical identifiers:
CID:6482974, ChEMBL:CHEMBL596221, ZINC:ZINC000014776268, SureChEMBL:SCHEMBL5794191, MolPort-023-298-870

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1OC)oc(=O)cc2

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

InChIKey:
MSFXSDYNQKVMTJ-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6OC)))oc=O)cc6

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: 0.99

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Chemical structure download