<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4159</id>
  <title>T3D4105</title>
  <common-name>Aconine</common-name>
  <description>Aconine is an amorphous, bitter, non-poisonous alkaloid, derived from the decomposition of aconitine</description>
  <cas>509-20-6</cas>
  <pubchem-id>20054813</pubchem-id>
  <chemical-formula>C25H41NO9</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Aconine is an amorphous, bitter, non-poisonous alkaloid, derived from the decomposition of aconitine.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:09:53Z</created-at>
  <updated-at type="dateTime">2026-05-21T01:25:27Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19990</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <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@@]1(O)[C@@]2([H])[C@@]3([H])C[C@]1(O)[C@@]([H])(OC)[C@]([H])(O)[C@]2(O)[C@@]1([H])[C@]([H])(OC)[C@@]2([H])[C@]33C1([H])N(CC)C[C@]2(COC)[C@]([H])(O)C[C@]3([H])OC</moldb-smiles>
  <moldb-formula>C25H41NO9</moldb-formula>
  <moldb-inchi>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</moldb-inchi>
  <moldb-inchikey>SQMGCPHFHQGPIF-NIMUZQPGSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">499.5943</moldb-average-mass>
  <moldb-mono-mass type="decimal">499.278131915</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>10202348</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"/>
  <chemdb-id>CHEM003065</chemdb-id>
  <dsstox-id>DTXSID501026571</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00094332</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>141.31</moldb-polar-surface-area>
  <moldb-refractivity>122.83119999999998</moldb-refractivity>
  <moldb-polarizability>52.54007726004899</moldb-polarizability>
  <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count>
  <moldb-acceptor-count>10</moldb-acceptor-count>
  <moldb-donor-count>5</moldb-donor-count>
  <moldb-pka-strongest-acidic>12.43689261113618</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>9.450387030557978</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>6</moldb-number-of-rings>
  <moldb-alogps-logp>-0.88</moldb-alogps-logp>
  <moldb-alogps-logs>-1.37</moldb-alogps-logs>
  <moldb-alogps-solubility>2.13e+01 g/l</moldb-alogps-solubility>
</compound>
