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CHEBI:66184 - taiwankadsurin B

ChEBI IDCHEBI:66184
ChEBI Nametaiwankadsurin B
Stars
DefinitionAn organic heteropentacyclic compound found in Kadsura philippinensis. A homolignan that has been found to exhibit mild cytotoxicity against human KB and Hela tumor cells.
Last Modified9 March 2018
DownloadsMolfile
FormulaC31H30O13
Net Charge0
Average Mass610.568
Monoisotopic Mass610.16864
SMILESCOC(=O)/C=C1/[C@H](OC(=O)c2ccccc2)[C@@]2(C)O[C@](O)(C(=O)OC)[C@@]13COc1c4c(cc(c13)[C@H](OC(C)=O)[C@@H]2C)OCO4
InChIInChI=1S/C31H30O13/c1-15-23(42-16(2)32)18-11-20-24(41-14-40-20)25-22(18)30(13-39-25)19(12-21(33)37-4)26(43-27(34)17-9-7-6-8-10-17)29(15,3)44-31(30,36)28(35)38-5/h6-12,15,23,26,36H,13-14H2,1-5H3/b19-12-/t15-,23+,26-,29-,30-,31+/m0/s1
InChIKeyNDPAAFXCQBLVTE-FBRIBSNSSA-N
Species of MetaboliteComponentSourceComments
Kadsura philippinensis (IPNI:554591-1) aerial part (BTO:0001658) PubMed (16268562)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
taiwankadsurin B (CHEBI:66184) has role plant metabolite (CHEBI:76924)
taiwankadsurin B (CHEBI:66184) is a acetate ester (CHEBI:47622)
taiwankadsurin B (CHEBI:66184) is a benzoate ester (CHEBI:36054)
taiwankadsurin B (CHEBI:66184) is a methyl ester (CHEBI:25248)
taiwankadsurin B (CHEBI:66184) is a organic heteropentacyclic compound (CHEBI:38164)
taiwankadsurin B (CHEBI:66184) is a oxacycle (CHEBI:38104)
IUPAC Name 
methyl (2aS,3E,4S,5S,6S,7R,13S)-7-(acetyloxy)-4-(benzoyloxy)-13-hydroxy-3-(2-methoxy-2-oxoethylidene)-5,6-dimethyl-4,5,6,7-tetrahydro-3H-5,2a-(epoxymethano)-1,9,11-trioxacycloocta[cd]-as-indacene-13(2H)-carboxylate
Citations