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Substance Name: Withaferin A
RN: 5119-48-2
UNII: L6DO3QW4K5
InChIKey: DBRXOUCRJQVYJQ-CKNDUULBSA-N

Note

  • An antiestrogen and phytogenic antineoplastic agent isolated from leaves of Withania somnifera Dun.

Classification Code

  • Mutation Data

Molecular Formula

  • C28-H38-O6

Molecular Weight

  • 470.6022
 
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Names and Synonyms

Name of Substance

  • Withaferin A

Synonyms

  • 5-19-06-00604 (Beilstein Handbook Reference)
  • BRN 1335150
  • NSC 273757
  • NSC-101088
  • UNII-L6DO3QW4K5
  • Withaferin A
  • WITHAFERIN DERIV JPR, IOWA U. COMPOUND
  • Withaferine A

Systematic Names

  • (4beta,5beta,6beta,22R)-5,6-Epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid, delta-lactone
  • 5-beta-Ergosta-2,24-dien-26-oic acid, 5,6-beta-epoxy-4-beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)-
  • 5beta-Ergosta-2,24-dien-26-oic acid, 5,6beta-epoxy-4beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)- (8CI)
  • Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, gamma-lactone, (4bta,5beta,6beta,22R)-

Registry Numbers

CAS Registry Number

  • 5119-48-2

FDA UNII

  • L6DO3QW4K5

System Generated Number

  • 0005119482

Structure Descriptors

InChI

1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

InChIKey

DBRXOUCRJQVYJQ-CKNDUULBSA-N

Smiles

CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 54mg/kg (54mg/kg)   Toxicon. Vol. 8, Pg. 154, 1970.