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Substance Name: Emarginatine A
RN: 125227-50-1
InChIKey: QLEWEJBYJKTAKW-UHFFFAOYSA-N

Note

  • Cytotoxic sesquiterpene pyridine alkaloid from shrub Maytenus emarginata.

Molecular Formula

  • C43-H50-N2-O19

Molecular Weight

  • 898.863
 
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Names and Synonyms

Name of Substance

  • Emarginatine A

Systematic Name

  • Evonine, 8-(acetyloxy)-O2-deacetyl-8-deoxo-, 2-(1,6-dihydro-1-methyl-6-oxo-3-pyridinecarboxylate), (8alpha)-

Registry Numbers

CAS Registry Number

  • 125227-50-1

System Generated Number

  • 0125227501

Structure Descriptors

InChI

1S/C43H50N2O19/c1-19-20(2)37(52)63-34-32(62-38(53)26-13-14-28(51)45(10)16-26)36(61-25(7)50)42(18-56-21(3)46)35(60-24(6)49)31(58-22(4)47)29-33(59-23(5)48)43(42,41(34,9)55)64-40(29,8)17-57-39(54)27-12-11-15-44-30(19)27/h11-16,19-20,29,31-36,55H,17-18H2,1-10H3

InChIKey

QLEWEJBYJKTAKW-UHFFFAOYSA-N

Smiles

O(C(=O)C)C[C@@]12[C@@]34[C@@H]([C@@H]([C@@H]([C@@H]1OC(C)=O)OC(C)=O)[C@@](COC(c1cccnc1[C@@H]([C@@H](C(O[C@@H]([C@@H](OC(c1cn(C)c(=O)cc1)=O)[C@@H]2OC(C)=O)[C@@]3(O)C)=O)C)C)=O)(O4)C)OC(C)=O