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Substance Name: Deoxyaconitine
RN: 3175-95-9
InChIKey: PHASMOUKYDUAOZ-ZDKSWHTHSA-N

Note

  • Diterpene alkaloid from Aconitum karakolicum Rap.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C34-H47-N-O10

Molecular Weight

  • 629.7423
 
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Names and Synonyms

Name of Substance

  • Deoxyaconitine

Synonyms

  • 3-Deoxyaconitine
  • Aconitine, deoxy-
  • Deoxyaconitine

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 3175-95-9

System Generated Number

  • 0003175959

Structure Descriptors

InChI

1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33?,34-/m1/s1

InChIKey

PHASMOUKYDUAOZ-ZDKSWHTHSA-N

Smiles

CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)c7ccccc7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1900ug/kg (1.9mg/kg)   Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 2, Pg. 170, 1981.