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Substance Name: Calotropin
RN: 1986-70-5
UNII: 3XK21U1BZS
InChIKey: OWPWFVVPBYFKBG-NYVHBPEFSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C29-H40-O9

Molecular Weight

  • 532.626
 
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Names and Synonyms

Name of Substance

  • Calotropin

Synonyms

  • Calotropin
  • Card-20(22)-enolide, 14-hydroxy-19-oxo-3,2-((tetrahydro-3,4-dihydroxy-6-methyl-2H-pyran-2,3-diyl)bis(oxy))-, (2alpha(2S,4S,6R),3beta,5alpha)-
  • Cardenolide
  • HSDB 3470
  • NSC 143925
  • Pecilocerin A
  • Pekilocerin A
  • UNII-3XK21U1BZS

Systematic Name

  • Calotropin

Registry Numbers

CAS Registry Number

  • 1986-70-5

FDA UNII

  • 3XK21U1BZS

System Generated Number

  • 0001986705

Structure Descriptors

InChI

1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1

InChIKey

OWPWFVVPBYFKBG-NYVHBPEFSA-N

Smiles

C1[C@@]2([C@@H]3[C@H]([C@@]4([C@]([C@@H](C5=CC(=O)OC5)CC4)(C)CC3)O)CC[C@H]2C[C@H]2O[C@@H]3O[C@H](C)C[C@@H]([C@@]3(O[C@H]12)O)O)C=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 103ug/kg (0.103mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 223, 1942.
mouse LD50 intraperitoneal 9800ug/kg (9.8mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
"Effects of Poisonous Plants on Livestock, Proceedings of a Joint U.S.-Australian Symposium o Poisonous Plants, Logan, UT, 1977," Keeler, R.F., et al. eds., New York, Academic Press, Inc. 1978Vol. -, Pg. 273, 1978.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 223 dec deg C   EXP
log P (octanol-water) 1.950 (none)   EST
Atmospheric OH Rate Constant 2.10E-10 cm3/molecule-sec 25 EST

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