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Substance Name: Aconine
RN: 509-20-6
UNII: GNS9EEX31X
InChIKey: SQMGCPHFHQGPIF-UUKFDUHUSA-N

Note

  • Alkaloid isolated from Aconitum carmichaeli.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H41-N-O9

Molecular Weight

  • 499.5969
 
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Names and Synonyms

Name of Substance

  • Aconine

Synonyms

  • 5-21-06-00310 (Beilstein Handbook Reference)
  • Aconine
  • BRN 0060864
  • UNII-GNS9EEX31X

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 509-20-6

FDA UNII

  • GNS9EEX31X

System Generated Number

  • 0000509206

Structure Descriptors

InChI

1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1

InChIKey

SQMGCPHFHQGPIF-UUKFDUHUSA-N

Smiles

CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](O)[C@@H]5[C@](O)([C@@H](O)[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 400mg/kg (400mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 324, 1955.
guinea pig LD50 intravenous 275mg/kg (275mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 324, 1955.
mouse LD50 intravenous 117mg/kg (117mg/kg)   Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 19, Pg. 641, 1984.
rat LDLo intravenous 374mg/kg (374mg/kg)   Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 19, Pg. 641, 1984.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 132 deg C   EXP
log P (octanol-water) -3.330 (none)   EST
Atmospheric OH Rate Constant 2.24E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.