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CHEBI:2340 - docebenone

Default Structure
ChEBI IDCHEBI:2340
ChEBI Namedocebenone
Stars
DefinitionA member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group.
Last Modified27 May 2021
DownloadsMolfile
FormulaC21H26O3
Net Charge0
Average Mass326.436
Monoisotopic Mass326.18819
SMILESCC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIInChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
InChIKeyWDEABJKSGGRCQA-UHFFFAOYSA-N
Roles Classification
Biological Roles:
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor  A lipoxygenase inhibitor that interferes with the action of arachidonate 5-lipoxygenase (EC 1.13.11.34).
ferroptosis inhibitor  Any substance that inhibits the process of ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms.
ChEBI Ontology
Outgoing Relation(s)
docebenone (CHEBI:2340) has role EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor (CHEBI:64964)
docebenone (CHEBI:2340) has role ferroptosis inhibitor (CHEBI:173084)
docebenone (CHEBI:2340) is a 1,4-benzoquinones (CHEBI:132124)
docebenone (CHEBI:2340) is a acetylenic compound (CHEBI:73474)
docebenone (CHEBI:2340) is a primary alcohol (CHEBI:15734)
IUPAC Name 
2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
INNs  Source
docebenonaChEBI
docebenoneChEBI
docebenonumChEBI
Synonyms  Source
2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinoneChemIDplus
2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinoneIUPAC
2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinoneChEBI
6-(12-hydroxydodeca-5,10-diyn-1-yl)-2,3,5-trimethyl-1,4-benzoquinoneChEBI
AA-861ChEBI
AA861KEGG COMPOUND
Manual XrefsDatabases
C01349KEGG COMPOUND
D03882KEGG DRUG
Registry NumbersSources
Reaxys:4262656Reaxys
CAS:80809-81-0KEGG COMPOUND
Citations