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CHEBI:65545 - norcaesalpinin E

ChEBI IDCHEBI:65545
ChEBI Namenorcaesalpinin E
Stars
DefinitionA diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity.
Last Modified7 November 2013
DownloadsMolfile
FormulaC21H28O6
Net Charge0
Average Mass376.449
Monoisotopic Mass376.18859
SMILES[H][C@]12Cc3occc3C(=O)[C@]1([H])[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C
InChIInChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3/t13-,14-,16-,17-,20-,21+/m0/s1
InChIKeyIBALQPBIWZLHPR-SJEMMDPOSA-N
Species of MetaboliteComponentSourceComments
Caesalpinia crista (ncbitaxon:857495) seed kernel (BTO:0000668) PubMed (15921414)
Roles Classification
Biological Roles:
antimalarial  A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antimalarial  A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human.
ChEBI Ontology
Outgoing Relation(s)
norcaesalpinin E (CHEBI:65545) has role antimalarial (CHEBI:38068)
norcaesalpinin E (CHEBI:65545) has role metabolite (CHEBI:25212)
norcaesalpinin E (CHEBI:65545) is a acetate ester (CHEBI:47622)
norcaesalpinin E (CHEBI:65545) is a aromatic ketone (CHEBI:76224)
norcaesalpinin E (CHEBI:65545) is a cyclic ether (CHEBI:37407)
norcaesalpinin E (CHEBI:65545) is a diterpenoid (CHEBI:23849)
norcaesalpinin E (CHEBI:65545) is a enone (CHEBI:51689)
norcaesalpinin E (CHEBI:65545) is a secondary alcohol (CHEBI:35681)
norcaesalpinin E (CHEBI:65545) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1-yl acetate
Registry NumbersSources
Reaxys:10723935Reaxys
Citations