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CHEBI:66663 - manassantin A

ChEBI IDCHEBI:66663
ChEBI Namemanassantin A
Stars
DefinitionA lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity.
Last Modified3 April 2013
DownloadsMolfile
FormulaC42H52O11
Net Charge0
Average Mass732.867
Monoisotopic Mass732.35096
SMILESCOc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
InChIInChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41+,42+/m1/s1
InChIKeyZGXXNVOBEIRACL-VOGCUZRYSA-N
Species of MetaboliteComponentSourceComments
Saururus cernuus (ncbitaxon:13260) - DOI (10.1016/S0040-4039(01)99818-1)
Saururus chinensis (ncbitaxon:54806) root (BTO:0001188) PubMed (14750033)
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)
manassantin A (CHEBI:66663) has role antineoplastic agent (CHEBI:35610)
manassantin A (CHEBI:66663) has role metabolite (CHEBI:25212)
manassantin A (CHEBI:66663) is a dimethoxybenzene (CHEBI:51681)
manassantin A (CHEBI:66663) is a lignan (CHEBI:25036)
manassantin A (CHEBI:66663) is a oxolanes (CHEBI:26912)
manassantin A (CHEBI:66663) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(1R,2R,1'R,2'R)-2,2'-{[(2S,3R,4R,5S)-3,4-dimethyltetrahydrofuran-2,5-diyl]bis[(2-methoxybenzene-4,1-diyl)oxy]}bis[1-(3,4-dimethoxyphenyl)propan-1-ol]
Manual XrefsDatabases
KR20120004393Patent
Registry NumbersSources
Reaxys:10510058Reaxys
CAS:88497-87-4ChemIDplus
Citations