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CHEBI:66337 - xylocarpin J

ChEBI IDCHEBI:66337
ChEBI Namexylocarpin J
Stars
DefinitionA limonoid isolated from Xylocarpus granatum and has been shown to exhibit antineoplastic activity.
Last Modified31 March 2015
DownloadsMolfile
FormulaC32H42O9
Net Charge0
Average Mass570.679
Monoisotopic Mass570.28288
SMILES[H][C@]12CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]3([H])[C@@]13CC1[C@H](OC(=O)/C(C)=C/C)C(C)(C)[C@H](CC(=O)OC)[C@]2(C)[C@@]1(O)O3
InChIInChI=1S/C32H42O9/c1-8-17(2)27(35)40-26-19-15-31-20(30(6,32(19,36)41-31)21(28(26,3)4)13-23(33)37-7)9-11-29(5)22(31)14-24(34)39-25(29)18-10-12-38-16-18/h8,10,12,16,19-22,25-26,36H,9,11,13-15H2,1-7H3/b17-8+/t19?,20-,21+,22-,25+,26+,29-,30-,31-,32+/m1/s1
InChIKeyMCBIVWOLAJXDRK-JFEOFFBYSA-N
Species of MetaboliteComponentSourceComments
Xylocarpus granatum (ncbitaxon:241841) rind (BTO:0001184) DOI (10.1002/hlca.200800177) Dried fruit rinds
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)
xylocarpin J (CHEBI:66337) has role antineoplastic agent (CHEBI:35610)
xylocarpin J (CHEBI:66337) has role metabolite (CHEBI:25212)
xylocarpin J (CHEBI:66337) is a bridged compound (CHEBI:35990)
xylocarpin J (CHEBI:66337) is a enoate ester (CHEBI:51702)
xylocarpin J (CHEBI:66337) is a furans (CHEBI:24129)
xylocarpin J (CHEBI:66337) is a limonoid (CHEBI:39434)
xylocarpin J (CHEBI:66337) is a methyl ester (CHEBI:25248)
xylocarpin J (CHEBI:66337) is a organic heteropentacyclic compound (CHEBI:38164)
xylocarpin J (CHEBI:66337) is a δ-lactone (CHEBI:18946)
IUPAC Name 
(4R,4aR,6aR,6bS,7S,9S,10aS,11aS,11bR)-4-(furan-3-yl)-10a-hydroxy-7-(2-methoxy-2-oxoethyl)-4a,6b,8,8-tetramethyl-2-oxododecahydro-2H,4H-10,11a-methano[1]benzofuro[2,3-f]isochromen-9-yl (2E)-2-methylbut-2-enoate
Registry NumbersSources
Reaxys:19095376Reaxys