<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4124</id>
  <title>T3D4070</title>
  <common-name>Gelsemicine</common-name>
  <description>Gelsemicine is an indole alkaloid toxin isolated from Gelsemium Sempervirens, a North American poison plant. It is extremely toxic.</description>
  <cas>6887-28-1</cas>
  <pubchem-id>5462428</pubchem-id>
  <chemical-formula>C20H26N2O4</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>Gelsemicine is an indole alkaloid toxin isolated from Gelsemium Sempervirens, a North American poison plant.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:02:33Z</created-at>
  <updated-at type="dateTime">2026-05-21T01:44:43Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C09203</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(CC)N[C@@]2([H])C[C@@]3(C(=O)N(OC)C4=C3C=CC(OC)=C4)[C@@]3([H])C[C@]1([H])[C@]2([H])CO3</moldb-smiles>
  <moldb-formula>C20H26N2O4</moldb-formula>
  <moldb-inchi>InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1</moldb-inchi>
  <moldb-inchikey>RIHQHYIWKHVLRH-XKTBTPLDSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">358.4314</moldb-average-mass>
  <moldb-mono-mass type="decimal">358.18925733</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL523430</chembl-id>
  <chemspider-id>4575403</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>CHEM003030</chemdb-id>
  <dsstox-id>DTXSID20420145</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00094660</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>60.030000000000015</moldb-polar-surface-area>
  <moldb-refractivity>95.68179999999998</moldb-refractivity>
  <moldb-polarizability>38.61923228550686</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>5</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>11.301074357481543</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>5</moldb-number-of-rings>
  <moldb-alogps-logp>1.83</moldb-alogps-logp>
  <moldb-alogps-logs>-3.48</moldb-alogps-logs>
  <moldb-alogps-solubility>1.18e-01 g/l</moldb-alogps-solubility>
</compound>
