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Substance Name: Delavaconitine
RN: 1356-52-1
InChIKey: HPXCSFGRIIAHER-UHFFFAOYSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C29-H39-N-O6

Molecular Weight

  • 497.628
 
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Names and Synonyms

Results Name

  • Delavaconitine

Synonyms

  • 1,16-beta-Dimethoxy-20-ethylaconitane-8,13,14-alpha-triol 14-benzoate
  • BRN 4279438
  • Delavaconitine

Systematic Name

  • Aconitane-8,13,14-triol, 1,16-dimethoxy-20-ethyl-, 14-benzoate, (1-alpha,14-alpha,16-beta)-

Registry Numbers

CAS Registry Number

  • 1356-52-1

System Generated Number

  • 0001356521

Structure Descriptors

InChI

1S/C29H39NO6/c1-4-30-15-17-10-11-21(34-2)29-18(17)12-19(24(29)30)27(32)14-22(35-3)28(33)13-20(29)23(27)25(28)36-26(31)16-8-6-5-7-9-16/h5-9,17-25,32-33H,4,10-15H2,1-3H3

InChIKey

HPXCSFGRIIAHER-UHFFFAOYSA-N

Smiles

C1C[C@@H]2C[N@@](CC)[C@@H]3[C@@H]4C[C@@H]2[C@@]3([C@@H]1OC)[C@@H]1C[C@@]2([C@@H](C[C@@]4(O)[C@@H]1[C@@H]2OC(c1ccccc1)=O)OC)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 10mg/kg (10mg/kg)   Journal of Ethnopharmacology. Vol. 4, Pg. 247, 1981.
mouse LD50 intravenous 28500ug/kg (28.5mg/kg)   Journal of Ethnopharmacology. Vol. 4, Pg. 247, 1981.
mouse LD50 subcutaneous 106mg/kg (106mg/kg)   Journal of Ethnopharmacology. Vol. 4, Pg. 247, 1981.
rabbit LD50 intravenous 5mg/kg (5mg/kg)   Journal of Ethnopharmacology. Vol. 4, Pg. 247, 1981.
rabbit LD50 subcutaneous 112mg/kg (112mg/kg)   Journal of Ethnopharmacology. Vol. 4, Pg. 247, 1981.