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Substance Name: Bruceine E
RN: 21586-90-3
InChIKey: ZBXITHPYBBXZRG-ZOKABGNJSA-N

Note

  • From fructus of Brucea javanica (Chinese name Yadanzi).

Classification Code

  • Mutation Data

Molecular Formula

  • C20-H28-O9

Molecular Weight

  • 412.432
 
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Names and Synonyms

Name of Substance

  • Bruceine E

Synonyms

  • BRN 1408951
  • Brucein E
  • Bruceine E
  • WST 63

Systematic Names

  • 5H-3,11c-beta-(Epoxymethano)phenanthro(10,1-bc)pyran-5-one, 1,2,3,3a,4,6a-beta,7,7a-alpha,10,11,11a,11b-alpha-dodecahydro-1-beta,2-alpha,3a-beta,4-beta,10-alpha,11-beta-hexahydroxy-3-alpha,8,11a-beta-trimethyl-, (+)-
  • Picras-3-en-16-one, 13,20-epoxy-1,2,11,12,14,15-hexahydroxy-, (1beta,2alpha,11beta,12alpha,15beta)-

Registry Numbers

CAS Registry Number

  • 21586-90-3

System Generated Number

  • 0021586903

Structure Descriptors

InChI

1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18-,19+,20+/m0/s1

InChIKey

ZBXITHPYBBXZRG-ZOKABGNJSA-N

Smiles

C1([C@@H]([C@@]2([C@@]34[C@@H]([C@@]5([C@@H]([C@@H](O)C=C([C@@H]5C[C@@H]3O1)C)O)C)[C@H]([C@@H]([C@@]2(OC4)C)O)O)O)O)=O