Summary

IMPPAT Phytochemical identifier: IMPHY009745

Phytochemical name: Dihydrogalangal acetate

Synonymous chemical names:
dihydrogalangal acetate

External chemical identifiers:
CID:14638401, ChEMBL:CHEMBL181165, FDASRS:5NKX5Z17DY, SureChEMBL:SCHEMBL4242567

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Chemical structure information

SMILES:
CCC(c1ccc(cc1)OC(=O)C)OC(=O)C

InChI:
InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3

InChIKey:
UAWHZODFGAHJCC-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6))OC=O)C)))))))OC=O)C

Functional groups:
COC(C)=O, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.359

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Chemical structure download