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CHEBI:65419 - aplysinoplide B

ChEBI IDCHEBI:65419
ChEBI Nameaplysinoplide B
Stars
DefinitionA sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells.
Last Modified7 November 2012
DownloadsMolfile
FormulaC25H38O5
Net Charge0
Average Mass418.574
Monoisotopic Mass418.27192
SMILESCC1=C(CC/C(C)=C/CC/C(=C\CC(O)C2=CC(=O)OC2O)CO)C(C)(C)CCC1
InChIInChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3/b17-7+,19-11+
InChIKeyKSNNYMFBQQASJN-QGQXVBDASA-N
Species of MetaboliteComponentSourceComments
Aplysinopsis digitata (WORMS:190040) - PubMed (18461996)
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)
aplysinoplide B (CHEBI:65419) has role antineoplastic agent (CHEBI:35610)
aplysinoplide B (CHEBI:65419) has role metabolite (CHEBI:25212)
aplysinoplide B (CHEBI:65419) is a butenolide (CHEBI:50523)
aplysinoplide B (CHEBI:65419) is a primary alcohol (CHEBI:15734)
aplysinoplide B (CHEBI:65419) is a secondary alcohol (CHEBI:35681)
aplysinoplide B (CHEBI:65419) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
5-hydroxy-4-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]furan-2(5H)-one
Registry NumbersSources
Reaxys:18836365Reaxys
Citations