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CHEBI:65839 - emarginatine B

ChEBI IDCHEBI:65839
ChEBI Nameemarginatine B
Stars
DefinitionA sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits cytotoxicity against human KB cells.
Last Modified18 January 2013
DownloadsMolfile
FormulaC48H52N2O19
Net Charge0
Average Mass960.939
Monoisotopic Mass960.31643
SMILES[H]C1OC(=O)c2cccnc2[C@H](C)[C@]([H])(C)C(=O)O[C@@]2([H])[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4([H])[C@@H](OC(C)=O)[C@]3(O[C@@]14C)[C@@]2(C)O
InChIInChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23-,24+,33-,35+,36+,37-,38+,39-,40+,45+,46+,47+,48+/m1/s1
InChIKeyOIYGAGDGUHYHMX-WFSDONNESA-N
Species of MetaboliteComponentSourceComments
Maytenus emarginata (IPNI:148697-3) stem (BTO:0001300) PubMed (2380715)
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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)
emarginatine B (CHEBI:65839) has functional parent evonine (CHEBI:35934)
emarginatine B (CHEBI:65839) has role antineoplastic agent (CHEBI:35610)
emarginatine B (CHEBI:65839) has role metabolite (CHEBI:25212)
emarginatine B (CHEBI:65839) is a acetate ester (CHEBI:47622)
emarginatine B (CHEBI:65839) is a benzoate ester (CHEBI:36054)
emarginatine B (CHEBI:65839) is a dihydroagarofuran sesquiterpenoid (CHEBI:71548)
emarginatine B (CHEBI:65839) is a macrolide (CHEBI:25106)
emarginatine B (CHEBI:65839) is a methylpyridines (CHEBI:25340)
emarginatine B (CHEBI:65839) is a pyridine alkaloid (CHEBI:26416)
emarginatine B (CHEBI:65839) is a pyridone (CHEBI:38183)
emarginatine B (CHEBI:65839) is a sesquiterpene alkaloid (CHEBI:26657)
Synonym  Source
(8β)-8-(acetyloxy)-9-O-benzoyl-2-O-9-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbony]levonineChemIDplus
Registry NumbersSources
Reaxys:6681172Reaxys
CAS:128718-53-6ChemIDplus
Citations