Summary

IMPPAT Phytochemical identifier: IMPHY013348

Phytochemical name: 8-Acetyl-6-hydroxy-7-methoxycoumarin

Synonymous chemical names:
8-acetyl-7-hydroxy-6-methoxycoumarin

External chemical identifiers:
CID:24208770, ZINC:ZINC000002562447, SureChEMBL:SCHEMBL5427865

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Chemical structure information

SMILES:
CC(=O)c1c(OC)c(O)cc2c1oc(=O)cc2

InChI:
InChI=1S/C12H10O5/c1-6(13)10-11-7(3-4-9(15)17-11)5-8(14)12(10)16-2/h3-5,14H,1-2H3

InChIKey:
KSUVXYKSJLPCAO-UHFFFAOYSA-N

DeepSMILES:
CC=O)ccOC))cO)ccc6oc=O)cc6

Functional groups:
c=O, cC(C)=O, cO, 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

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.313

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Chemical structure download