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Substance Name: 16-epi-Pyromesaconitine
RN: 123827-18-9
InChIKey: HUBXRRHLHLNGHA-YGVGOXHFSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C31-H41-N-O9

Molecular Weight

  • 571.6629
 
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Names and Synonyms

Name of Substance

  • 16-epi-Pyromesaconitine

Synonyms

  • 16-epi-Pyromesaconitine
  • 16-Epipyromesaconitine
  • 4-21-00-06793 (Beilstein Handbook Reference)
  • BRN 0072327

Systematic Names

  • Aconitan-15-one, 14-(benzoyloxy)-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, (1alpha,3alpha,6alpha,14alpha,16alpha)-
  • Aconitan-15-one, 14-(benzoyloxy)-3,13-dihydroxy-4-(methoxymethyl)-20-methyl-1,6,16-trimethoxy-, (1-alpha,3-alpha,6-alpha,14-alpha,16-alpha)-

Registry Numbers

CAS Registry Number

  • 123827-18-9

System Generated Number

  • 0123827189

Structure Descriptors

InChI

1S/C31H41NO9/c1-32-13-29(14-37-2)17(33)11-18(38-3)31-16-12-30(36)26(41-28(35)15-9-7-6-8-10-15)19(16)20(22(34)27(30)40-5)21(25(31)32)23(39-4)24(29)31/h6-10,16-21,23-27,33,36H,11-14H2,1-5H3/t16-,17-,18+,19+,20+,21?,23+,24-,25?,26-,27-,29+,30-,31?/m1/s1

InChIKey

HUBXRRHLHLNGHA-YGVGOXHFSA-N

Smiles

CN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@H]5[C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)c7ccccc7)([C@@H](C5=O)OC)O)OC)OC)O)COC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous > 30mg/kg (30mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: ATAXIA
Journal of Ethnopharmacology. Vol. 35, Pg. 159, 1991.