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Substance Name: Hellebrigenol-3-monoacetate
RN: 100991-83-1
UNII: WF8O36W7ZI
InChIKey: GBSYMBLHPNJBLH-PTGWYJJLSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C26-H36-O7

Molecular Weight

  • 460.563
 
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Names and Synonyms

Results Name

  • Hellebrigenol-3-monoacetate

Name of Substance

  • 3-(Acetyloxy)-5,14,19-trihydroxy-bufa-20,22-dienolide, (3beta,5beta)-

Synonyms

  • 3-beta,5,14,19-Tetrahydroxy-5-beta-bufa-20,22-dienolide 3-acetate
  • 4-18-00-03150 (Beilstein Handbook Reference)
  • BRN 0062469
  • Hellebrigeninmonoacetat
  • Hellebrigeninmonoacetat [German]
  • Hellebrigenol-3-monoacetate
  • UNII-WF8O36W7ZI

Systematic Name

  • 5-beta-Bufa-20,22-dienolide, 3-beta,5,14,19-tetrahydroxy-, 3-acetate

Registry Numbers

CAS Registry Number

  • 100991-83-1

FDA UNII

  • WF8O36W7ZI

System Generated Number

  • 0100991831

Structure Descriptors

InChI

1S/C26H36O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14,18-21,27,30-31H,5-13,15H2,1-2H3/t18-,19+,20?,21?,23+,24-,25-,26-/m0/s1

InChIKey

GBSYMBLHPNJBLH-PTGWYJJLSA-N

Smiles

C1[C@@]2([C@@H]3[C@@H]([C@@]4([C@]([C@@H](c5ccc(=O)oc5)CC4)(C)CC3)O)CC[C@@]2(C[C@H](OC(C)=O)C1)O)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 77ug/kg (0.077mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 99, Pg. 395, 1950.
cat LDLo unreported 64ug/kg (0.064mg/kg)   "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 81, 1963.