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CHEBI:66809 - ochrocarpinone B

ChEBI IDCHEBI:66809
ChEBI Nameochrocarpinone B
Stars
DefinitionA β-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity.
Last Modified7 November 2013
DownloadsMolfile
FormulaC33H42O5
Net Charge0
Average Mass518.694
Monoisotopic Mass518.30322
SMILESCC(C)=CCC1CC2(CC=C(C)C)C(=O)C3=C(OC(C(C)(C)O)C3)C(C(=O)c3ccccc3)(C2=O)C1(C)C
InChIInChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)27(35)24-18-25(31(7,8)37)38-28(24)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
InChIKeyZWTGJCOSOVVWJL-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 B (CHEBI:66809) has role antineoplastic agent (CHEBI:35610)
ochrocarpinone B (CHEBI:66809) has role metabolite (CHEBI:25212)
ochrocarpinone B (CHEBI:66809) is a aromatic ketone (CHEBI:76224)
ochrocarpinone B (CHEBI:66809) is a bridged compound (CHEBI:35990)
ochrocarpinone B (CHEBI:66809) is a cyclic ether (CHEBI:37407)
ochrocarpinone B (CHEBI:66809) is a cyclic ketone (CHEBI:3992)
ochrocarpinone B (CHEBI:66809) is a enone (CHEBI:51689)
ochrocarpinone B (CHEBI:66809) is a organic heterotricyclic compound (CHEBI:26979)
ochrocarpinone B (CHEBI:66809) is a tertiary alcohol (CHEBI:26878)
ochrocarpinone B (CHEBI:66809) is a β-diketone (CHEBI:67265)
IUPAC Name 
9-benzoyl-2-(2-hydroxypropan-2-yl)-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3,5,6,7,8,9-hexahydro-5,9-methanocycloocta[b]furan-4,10(2H)-dione
Registry NumbersSources
Reaxys:9308016Reaxys
Citations