<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3120</id>
  <title>T3D3078</title>
  <common-name>Aconitine</common-name>
  <description>Aconitine is a plant toxin found in species of wolfsbane (Aconitum genus). It is a neurotoxin previously used as an antipyretic and analgesic, and still has some limited application in herbal medicine. (L1235). The toxic effects of Aconitine have been tested in a variety of different test animals, including mammals (dog, cat, guinea pig, mouse, rat and rabbit), frogs and pigeons. Depending on the route of exposure, the observed toxic effects were: local anesthetic effect, diarrhea, convulsions, arrhythmias or death. According to a review of different reports of aconite poisoning in humans the following clinical features were observed: Neurological, Cardiovascular, Ventricular arrhythmias, Gastrointestinal.</description>
  <cas>302-27-2</cas>
  <pubchem-id>245005</pubchem-id>
  <chemical-formula>C34H47NO11</chemical-formula>
  <weight>645.73708</weight>
  <appearance>White powder.</appearance>
  <melting-point>204°C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>0.31 mg/mL at 25°C [SEIDELL,A (1941)]</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Oral (ingestion) (L1817) ; dermal (L1817)</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Aconitine opens voltage-gated sodium channed in the heart and other tissues. (L1235)</mechanism-of-toxicity>
  <metabolism nil="true"/>
  <toxicity>LD50: 0.166 mg/kg (Intravenous, Mouse) (L1235)
LD50: 0.328 mg/kg (Intraperitoneal, Mouse) (L1235)
LD50: 1 mg/kg (Oral, Mouse) (L1235)</toxicity>
  <lethaldose>1.5 to 6 mg for an adult human. (L1235)</lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Aconitine is a plant toxin found in species of wolfsbane (Aconitum genus). It is a neurotoxin previously used as an antipyretic and analgesic, and still has some limited application in herbal medicine. (L1235)</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Aconitine may cause death from respiratory paralysis and cardiac arrest. (L1235)</health-effects>
  <symptoms>Symptoms of acontine poisoning include paresthesia of the whole body, starting from the extremities, anesthesia, sweating and cooling of the body, nausea, and vomiting. Sometimes there is strong pain, accompanied by cramps, or diarrhea. (L1235)</symptoms>
  <treatment>As there is no antidote to acontine, treatment is symptomatic and may include administering atropine, strychnine or barakol. (L1235)</treatment>
  <created-at type="dateTime">2009-07-23T18:26:06Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:25:57Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C06091</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>2430</chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>Aconitine</stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>[H][C@@]12C[C@@]3(O)[C@]([H])(OC(=O)C4=CC=CC=C4)[C@]1([H])[C@@](OC(C)=O)([C@@]1([H])[C@]([H])(OC)[C@@]4([H])[C@]22C1([H])N(CC)C[C@]4(COC)[C@]([H])(O)C[C@]2([H])OC)[C@@]([H])(O)[C@]3([H])OC</moldb-smiles>
  <moldb-formula>C34H47NO11</moldb-formula>
  <moldb-inchi>InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20?,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1</moldb-inchi>
  <moldb-inchikey>InChIKey=XFSBVAOIAHNAPC-BHMXGGQCSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">645.7371</moldb-average-mass>
  <moldb-mono-mass type="decimal">645.314911351</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1979562</chembl-id>
  <chemspider-id>214292</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference></synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
