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Substance Name: Aljesaconitine A
RN: 101247-23-8
InChIKey: DWVVOMRTTNVOTP-CLHVJBGZSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C34-H49-N-O11

Molecular Weight

  • 647.7571
 
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Names and Synonyms

Results Name

  • Aljesaconitine A

Synonyms

  • (+)-Aljesaconitine A
  • 8-O-Methyl-14-anisoylaconine
  • Aljesaconitine A

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 101247-23-8

System Generated Number

  • 0101247238

Structure Descriptors

InChI

1S/C34H49NO11/c1-8-35-15-31(16-40-2)20(36)13-21(42-4)33-19-14-32(39)28(46-30(38)17-9-11-18(41-3)12-10-17)22(19)34(45-7,27(37)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h9-12,19-29,36-37,39H,8,13-16H2,1-7H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33?,34-/m1/s1

InChIKey

DWVVOMRTTNVOTP-CLHVJBGZSA-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)OC)OC)OC)O)COC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 56500ug/kg (56.5mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 33, Pg. 4717, 1985.
mouse LD50 subcutaneous 5200ug/kg (5.2mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 33, Pg. 4717, 1985.