CHEBI:65839 - emarginatine B

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ChEBI Name emarginatine B
ChEBI ID CHEBI:65839
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C48H52N2O19
Net Charge 0
Average Mass 960.92850
Monoisotopic Mass 960.31643
InChI InChI=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
InChIKey OIYGAGDGUHYHMX-WFSDONNESA-N
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
Metabolite of Species Details
Maytenus emarginata (IPNI:148697-3) Found in stem (BTO:0001300). See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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]levonine ChemIDplus
Registry Numbers Types Sources
128718-53-6 CAS Registry Number ChemIDplus
6681172 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
2380715 PubMed citation Europe PMC
Last Modified
18 January 2013