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Substance Name: Convallatoxol
RN: 3253-62-1
InChIKey: UQEKVLJMBGSQGS-TXWZKFBRSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C29-H44-O10

Molecular Weight

  • 552.657
 
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Names and Synonyms

Results Name

  • Convallatoxol

Synonyms

  • Convallatoxol
  • Mannopyranoside, strophanthidol-3 6-deoxy-, alpha-L-
  • Perconval

Systematic Name

  • 5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,14,19-trihydroxy-

Registry Numbers

CAS Registry Number

  • 3253-62-1

System Generated Number

  • 0003253621

Structure Descriptors

InChI

1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15?,17-,18+,19?,20?,22+,23?,24?,25+,26+,27-,28-,29-/m0/s1

InChIKey

UQEKVLJMBGSQGS-TXWZKFBRSA-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@@]2(C[C@H](O[C@@H]2[C@H]([C@H]([C@H](O)[C@@H](O2)C)O)O)C1)O)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intraperitoneal 130ug/kg (0.13mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.
cat LD50 intravenous 87ug/kg (0.087mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 111, Pg. 365, 1954.
guinea pig LD50 intraperitoneal 300ug/kg (0.3mg/kg)   Acta Biologica et Medica Germanica. Vol. 12, Pg. 434, 1964.
guinea pig LD50 intravenous 134ug/kg (0.134mg/kg)   Acta Biologica et Medica Germanica. Vol. 12, Pg. 434, 1964.
mouse LD50 intraperitoneal 30mg/kg (30mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.
mouse LD50 intravenous 25mg/kg (25mg/kg)   Acta Biologica et Medica Germanica. Vol. 12, Pg. 434, 1964.
rat LD50 intravenous 56mg/kg (56mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.62 (none)   EXP
Water Solubility 1110 mg/L 25 EST
Vapor Pressure 4.82E-23 mm Hg 25 EST
Henry's Law Constant 1.32E-19 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.45E-10 cm3/molecule-sec 25 EST

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