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CHEBI:66808 - ochrocarpinone A

ChEBI IDCHEBI:66808
ChEBI Nameochrocarpinone A
Stars
DefinitionA β-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity.
Last Modified4 March 2018
DownloadsMolfile
FormulaC33H42O6
Net Charge0
Average Mass534.693
Monoisotopic Mass534.29814
SMILESCC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C(OO)C3)C1(C)C
InChIInChI=1S/C33H42O6/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(39-37)31(7,8)38-28)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3
InChIKeyLCJOSIBQVUSWIH-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Ochrocarpos punctatus (IPNI:428950-1) bark (BTO:0001301) PubMed (12141854)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
ochrocarpinone A (CHEBI:66808) has role antineoplastic agent (CHEBI:35610)
ochrocarpinone A (CHEBI:66808) has role metabolite (CHEBI:25212)
ochrocarpinone A (CHEBI:66808) is a aromatic ketone (CHEBI:76224)
ochrocarpinone A (CHEBI:66808) is a bridged compound (CHEBI:35990)
ochrocarpinone A (CHEBI:66808) is a cyclic ether (CHEBI:37407)
ochrocarpinone A (CHEBI:66808) is a cyclic ketone (CHEBI:3992)
ochrocarpinone A (CHEBI:66808) is a enone (CHEBI:51689)
ochrocarpinone A (CHEBI:66808) is a organic heterotricyclic compound (CHEBI:26979)
ochrocarpinone A (CHEBI:66808) is a peroxol (CHEBI:35924)
ochrocarpinone A (CHEBI:66808) is a β-diketone (CHEBI:67265)
ochrocarpinone A (CHEBI:66808) is a β-triketone (CHEBI:140323)
IUPAC Name 
6-benzoyl-3-hydroperoxy-2,2,7,7-tetramethyl-8,10-bis(3-methylbut-2-en-1-yl)-2,3,4,6,7,8,9,10-octahydro-5H-6,10-methanocycloocta[b]pyran-5,11-dione
Synonym  Source
17,18-dihydro-18-hydroperoxyplukenetione GChEBI
Registry NumbersSources
Reaxys:9307419Reaxys
Citations