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Substance Name: Mesaconitine
RN: 2752-64-9
UNII: 621OT356HL
InChIKey: XUHJBXVYNBQQBD-GQPWXMLZSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C33-H45-N-O11

Molecular Weight

  • 631.7145
 
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Names and Synonyms

Name of Substance

  • Mesaconitine

Synonyms

  • EINECS 220-397-6
  • Mesaconitine
  • NSC 77210
  • UNII-621OT356HL

Systematic Names

  • Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-
  • Mesaconitine (8CI)

Registry Numbers

CAS Registry Number

  • 2752-64-9

FDA UNII

  • 621OT356HL

System Generated Number

  • 0002752649

Structure Descriptors

InChI

1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1

InChIKey

XUHJBXVYNBQQBD-GQPWXMLZSA-N

Smiles

COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)C)[C@H]5[C@H]6OC(=O)c7ccccc7

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo subcutaneous 80ug/kg (0.08mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 873, 1981.
guinea pig LDLo subcutaneous 40ug/kg (0.04mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 873, 1981.
mouse LD50 intraperitoneal 213ug/kg (0.213mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 97, Pg. 359, 1977.
mouse LD50 intravenous 68ug/kg (0.068mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
European Journal of Pharmacology. Vol. 337, Pg. 165, 1997.
mouse LD50 oral 1900ug/kg (1.9mg/kg)   Japanese Journal of Toxicology. Vol. 2, Pg. 225, 1989.
mouse LD50 subcutaneous 204ug/kg (0.204mg/kg)   Japanese Journal of Toxicology. Vol. 2, Pg. 225, 1989.
rabbit LDLo subcutaneous 100ug/kg (0.1mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 873, 1981.