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Substance Name: Brusatol
RN: 14907-98-3
InChIKey: ZZZYHIMVKOHVIH-VILODJCFSA-N

Note

  • Quassinoid from B. javanica.

Classification Code

  • Mutation Data

Molecular Formula

  • C26-H32-O11

Molecular Weight

  • 520.528
 
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Names and Synonyms

Name of Substance

  • Brusatol

Synonyms

  • BRN 1444847
  • Brusatol
  • Methyl 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate (11beta,12alpha,15beta)-
  • NSC 172924
  • Yatansin

Systematic Names

  • (11beta,12alpha,15beta)-13,20-Epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oic acid, methyl ester
  • 2H-3,11c-beta-(Epoxymethano)phenanthro(10,1-bc)pyran-3-alpha(3a-beta-H)-carboxylic acid, 1,4,5,6a-beta,7,7a-alpha,10,11,11a,11b-alpha-decahydro-8,11a-beta-dimethyl-5,10-dioxo-1-beta,2-alpha,4-beta,9-tetrahydroxy-, methyl ester, 4-(3-methylcrotonate)
  • Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-

Registry Numbers

CAS Registry Number

  • 14907-98-3

System Generated Number

  • 0014907983

Structure Descriptors

InChI

1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

InChIKey

ZZZYHIMVKOHVIH-VILODJCFSA-N

Smiles

C=1([C@H]2[C@@](CC(C1O)=O)(C)[C@@H]1[C@@]34[C@@H](C2)OC([C@@H]([C@H]3[C@](C(=O)OC)(OC4)[C@H]([C@@H]1O)O)OC(\C=C(/C)C)=O)=O)C