Summary

IMPPAT Phytochemical identifier: IMPHY001992

Phytochemical name: 1'-Acetoxychavicol acetate

Synonymous chemical names:
1'-acetoxychavicol acetate, 1'-acetoxychavicol acetate (i), 1'-acetoxychavicol-acetate, 1's-1'-acetoxychavicol acetate

External chemical identifiers:
CID:119104, ChEMBL:CHEMBL323727, ChEBI:469, ZINC:ZINC000000899803, FDASRS:SQV3080A20, SureChEMBL:SCHEMBL17454871, MolPort-044-561-622

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Chemical structure information

SMILES:
C=C[C@@H](c1ccc(cc1)OC(=O)C)OC(=O)C

InChI:
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1

InChIKey:
JAMQIUWGGBSIKZ-ZDUSSCGKSA-N

DeepSMILES:
C=C[C@@H]cccccc6))OC=O)C)))))))OC=O)C

Functional groups:
C=CC, CC(=O)OC, 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: 1.109

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Chemical structure download