Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016772

Phytochemical name: 4-Methylumbelliferyl acetate

Synonymous chemical names:
7-acetoxy-4-methyl coumarin, 7-acetoxy-4-methylcoumarin

External chemical identifiers:
CID:CID_366, ChEMBL:CHEMBL12019, ChEBI:CHEBI:17763, ZINC:ZINC000000057912, SureChEMBL:SCHEMBL335474, MolPort-000-480-282

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Chemical structure information

SMILES:
CC(=O)Oc1ccc2c(c1)oc(=O)cc2C

InChI:
InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3

InChIKey:
HXVZGASCDAGAPS-UHFFFAOYSA-N

DeepSMILES:
CC=O)Occcccc6)oc=O)cc6C

Functional groups:
cOC(C)=O, coc, c=O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS048501, MSBNK-RIKEN_ReSpect-PS048502, MSBNK-RIKEN_ReSpect-PS048503, MSBNK-RIKEN_ReSpect-PS048504

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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: 0.097

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Chemical structure download