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Substance Name: Jesaconitine
RN: 16298-90-1
UNII: 8AR7G4VMN4
InChIKey: MGTJNQWIXFSPLC-DMCHUPBKSA-N

Note

  • From Acontinum spp.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C35-H49-N-O12

Molecular Weight

  • 675.7671
 
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Names and Synonyms

Name of Substance

  • Jesaconitine

Synonyms

  • 4-21-00-02903 (Beilstein Handbook Reference)
  • BRN 0075405
  • Diesaconitine
  • Jesaconitine
  • UNII-8AR7G4VMN4

Systematic Name

  • Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-

Registry Numbers

CAS Registry Number

  • 16298-90-1

FDA UNII

  • 8AR7G4VMN4

System Generated Number

  • 0016298901

Structure Descriptors

InChI

1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33-,34+,35-/m1/s1

InChIKey

MGTJNQWIXFSPLC-DMCHUPBKSA-N

Smiles

CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccc(OC)cc7)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

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 30ug/kg (0.03mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 873, 1981.
mouse LD50 intraperitoneal 350ug/kg (0.35mg/kg)   Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 15, Pg. 180, 1984.
mouse LD50 subcutaneous 230ug/kg (0.23mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 39, Pg. 379, 1991.
rabbit LDLo subcutaneous 50ug/kg (0.05mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 873, 1981.