Summary

IMPPAT Phytochemical identifier: IMPHY003088

Phytochemical name: Dimethylfraxetin

Synonymous chemical names:
678-trimethoxycoumarin

External chemical identifiers:
CID:3083928, ChEMBL:CHEMBL253551, ChEBI:93172, ZINC:ZINC000002516970, SureChEMBL:SCHEMBL2464275, MolPort-003-665-738

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Chemical structure information

SMILES:
COc1c(OC)c(OC)cc2c1oc(=O)cc2

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

InChIKey:
RAYQKHLZHPFYEJ-UHFFFAOYSA-N

DeepSMILES:
COccOC))cOC))ccc6oc=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: 0.914

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Chemical structure download