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CHEBI:469 - 1'-acetoxychavicol acetate

ChEBI IDCHEBI:469
ChEBI Name1'-acetoxychavicol acetate
Stars
DefinitionAn acetate ester that is chavicol acetate substituted by an acetoxy group at position 1'.
Last Modified29 January 2015
DownloadsMolfile
FormulaC13H14O4
Net Charge0
Average Mass234.251
Monoisotopic Mass234.08921
SMILESC=C[C@H](OC(C)=O)c1ccc(OC(C)=O)cc1
InChIInChI=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
InChIKeyJAMQIUWGGBSIKZ-ZDUSSCGKSA-N
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
NF-kappaB inhibitor  An inhibitor of NF-κB (nuclear factor κ-light-chain-enhancer of activated B cells), a protein complex involved in the transcription of DNA.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
1'-acetoxychavicol acetate (CHEBI:469) has functional parent chavicol (CHEBI:50158)
1'-acetoxychavicol acetate (CHEBI:469) has role antineoplastic agent (CHEBI:35610)
1'-acetoxychavicol acetate (CHEBI:469) has role NF-κB inhibitor (CHEBI:73240)
1'-acetoxychavicol acetate (CHEBI:469) has role plant metabolite (CHEBI:76924)
1'-acetoxychavicol acetate (CHEBI:469) is a acetate ester (CHEBI:47622)
1'-acetoxychavicol acetate (CHEBI:469) is a phenylpropanoid (CHEBI:26004)
IUPAC Name 
(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate
Synonyms  Source
1'-Acetoxychavicol acetateKEGG COMPOUND
(alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanolChemIDplus
Manual XrefsDatabases
C10426KEGG COMPOUND
C00002711KNApSAcK
Registry NumbersSources
Reaxys:2376729Reaxys
CAS:52946-22-2KEGG COMPOUND
CAS:52946-22-2ChemIDplus
Citations