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Substance Name: Aljesaconitine B
RN: 101247-24-9
InChIKey: MEDAVJUDBOUFMR-LEZSZYMRSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C35-H51-N-O11

Molecular Weight

  • 661.7839
 
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Names and Synonyms

Results Name

  • Aljesaconitine B

Synonyms

  • 8-O-Ethyl-14-anisoylaconine
  • Aljesaconitine B

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 101247-24-9

System Generated Number

  • 0101247249

Structure Descriptors

InChI

1S/C35H51NO11/c1-8-36-16-32(17-41-3)21(37)14-22(43-5)34-20-15-33(40)29(47-31(39)18-10-12-19(42-4)13-11-18)23(20)35(46-9-2,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h10-13,20-30,37-38,40H,8-9,14-17H2,1-7H3/t20-,21-,22+,23-,24?,25+,26-,27?,28+,29-,30+,32+,33-,34?,35-/m1/s1

InChIKey

MEDAVJUDBOUFMR-LEZSZYMRSA-N

Smiles

CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)c7ccc(cc7)OC)([C@H]([C@@H]5O)OC)O)OCC)OC)OC)O)COC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 43800ug/kg (43.8mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 33, Pg. 4717, 1985.
mouse LD50 subcutaneous 1600ug/kg (1.6mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 39, Pg. 379, 1991.