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Substance Name: Cinobufotalin
RN: 1108-68-5
UNII: L0QBZ37386
InChIKey: KBKUJJFDSHBPPA-ZNCGZLKOSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formulas

  • C26-H34-O
  • C26-H34-O7

Molecular Weight

  • 458.5476
 
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Names and Synonyms

Name of Substance

  • Cinobufotalin

Synonyms

  • Cinobufotalin
  • CINOBUFOTLIN
  • NSC 90326
  • UNII-L0QBZ37386

Systematic Names

  • 5-beta-Bufa-20,22-dienolide, 14,15-beta-epoxy-3-beta,5,16-beta-trihydroxy-, 16-acetate
  • 5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,5,16beta-trihydroxy-, 16-acetate (8CI)
  • Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3beta,5beta,15beta,16beta)- (9CI)

Registry Numbers

CAS Registry Number

  • 1108-68-5

FDA UNII

  • L0QBZ37386

System Generated Number

  • 0001108685

Structure Descriptors

InChI

1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1

InChIKey

KBKUJJFDSHBPPA-ZNCGZLKOSA-N

Smiles

CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)c6ccc(=O)oc6

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 200ug/kg (0.2mg/kg)   "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 189, 1963.
cat LDLo unreported 199ug/kg (0.199mg/kg)   Pharmaceutica Acta Helvetiae. Vol. 24, Pg. 222, 1949.
mouse LD50 intravenous 5150ug/kg (5.15mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ANTIPSYCHOTIC

BEHAVIORAL: TREMOR
Chemical and Pharmaceutical Bulletin. Vol. 24, Pg. 1714, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 260.5 deg C   EXP
log P (octanol-water) 1.400 (none)   EST
Atmospheric OH Rate Constant 1.13E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.