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CHEBI:66413 - (2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan

ChEBI IDCHEBI:66413
ChEBI Name(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan
Stars
ASCII Name(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan
DefinitionA biflavonoid obtained by coupling of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan and 8-hydroxy-7,3',4',5'-tetramethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity.
Last Modified11 April 2013
DownloadsMolfile
FormulaC37H40O12
Net Charge0
Average Mass676.715
Monoisotopic Mass676.25198
SMILESCOc1cc(-c2cc(OC)c(O)c3c2CC[C@@H](c2cc(OC)c(OC)c(OC)c2)O3)c2c(c1O)O[C@H](c1cc(O)c(OC)c(OC)c1)CC2
InChIInChI=1S/C37H40O12/c1-41-27-16-22(20-8-10-25(48-34(20)32(27)39)18-12-24(38)36(46-6)29(13-18)43-3)23-17-28(42-2)33(40)35-21(23)9-11-26(49-35)19-14-30(44-4)37(47-7)31(15-19)45-5/h12-17,25-26,38-40H,8-11H2,1-7H3/t25-,26-/m0/s1
InChIKeyBXMDPVWZQNENII-UIOOFZCWSA-N
Species of MetaboliteComponentSourceComments
Muntingia calabura (ncbitaxon:45164) root (BTO:0001188) PubMed (2045815) Muntingia biflvan 1 was isolated as a mixture of diastereoisomer
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)
(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan (CHEBI:66413) has role antineoplastic agent (CHEBI:35610)
(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan (CHEBI:66413) has role metabolite (CHEBI:25212)
(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan (CHEBI:66413) is a biflavonoid (CHEBI:50128)
(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan (CHEBI:66413) is a hydroxyflavan (CHEBI:72010)
(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan (CHEBI:66413) is a methoxyflavan (CHEBI:72585)
(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan (CHEBI:66413) is a polyphenol (CHEBI:26195)
(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan (CHEBI:66413) is a ring assembly (CHEBI:36820)
IUPAC Name 
(2S,2'S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-7,7'-dimethoxy-2'-(3,4,5-trimethoxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-5,5'-bichromene-8,8'-diol
Synonyms  Source
(M/P),(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavanChEBI
(2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-olChEBI
Citations