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CHEBI:66194 - tasumatrol E

ChEBI IDCHEBI:66194
ChEBI Nametasumatrol E
Stars
DefinitionA taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity.
Last Modified10 July 2013
DownloadsMolfile
FormulaC33H44O13
Net Charge0
Average Mass648.702
Monoisotopic Mass648.27819
SMILES[H][C@]12[C@H](O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(O)COC(C)=O
InChIInChI=1S/C33H44O13/c1-16-21(37)14-32(30(5,6)41)24(16)25(38)28(46-29(40)20-11-9-8-10-12-20)31(7)22(44-18(3)35)13-23(45-19(4)36)33(42,15-43-17(2)34)26(31)27(32)39/h8-12,21-23,25-28,37-39,41-42H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1
InChIKeyLERGIFKZIYQODU-KNIUGVHDSA-N
Species of MetaboliteComponentSourceComments
Taxus sumatrana (ncbitaxon:450883)
twig (BTO:0001411) PubMed (15679325)
leaf (BTO:0000713) PubMed (15679325)
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)
tasumatrol E (CHEBI:66194) has role antineoplastic agent (CHEBI:35610)
tasumatrol E (CHEBI:66194) has role metabolite (CHEBI:25212)
tasumatrol E (CHEBI:66194) is a acetate ester (CHEBI:47622)
tasumatrol E (CHEBI:66194) is a benzoate ester (CHEBI:36054)
tasumatrol E (CHEBI:66194) is a carbotricyclic compound (CHEBI:38032)
tasumatrol E (CHEBI:66194) is a secondary alcohol (CHEBI:35681)
tasumatrol E (CHEBI:66194) is a taxane diterpenoid (CHEBI:50367)
tasumatrol E (CHEBI:66194) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(2S,3aS,4S,4aR,5S,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5,10-tetrahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoate
Registry NumbersSources
Reaxys:10229612Reaxys
Citations