<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4191</id>
  <title>T3D4137</title>
  <common-name>Virol B</common-name>
  <description>Virol B is a polyene phytotoxin. It is a homolog of Cicutoxin and is found in Water hemlock, Cicuta virosa. Water hemlock is well-known as a toxic plant responsible for lethal poisonings in humans as well as animals, causing tonic and clonic convulsions and respiratory paralysis. Cicutoxin and Vitrol B belong to the class of C17-polyacetylenes bearing a long π-bond conjugation system, a terminal hydroxyl, and an allylic hydroxyl in its structure. It is a GABA receptor antagonist.</description>
  <cas></cas>
  <pubchem-id>10753985</pubchem-id>
  <chemical-formula>C17H26O2</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>Virol B is a polyene phytotoxin. It is a homolog of Cicutoxin and is found in Water hemlock, Cicuta virosa. Cicutoxin and Vitrol B belong to the class of C17-polyacetylenes bearing a long җ-bond conjugation system, a terminal hydroxyl, and an allylic hydroxyl in its structure.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:30:38Z</created-at>
  <updated-at type="dateTime">2026-05-21T01:31:42Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19994</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(CCCCCCC)=C(/[H])[C@]([H])(O)C#CC#CCCCO</moldb-smiles>
  <moldb-formula>C17H26O2</moldb-formula>
  <moldb-inchi>InChI=1S/C17H26O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h11,14,17-19H,2-6,8,10,13,16H2,1H3/b14-11-/t17-/m0/s1</moldb-inchi>
  <moldb-inchikey>OZXJUTMPBYVTKB-IFCKCIONSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">262.3871</moldb-average-mass>
  <moldb-mono-mass type="decimal">262.193280076</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL435827</chembl-id>
  <chemspider-id>8929308</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>CHEM003097</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00094451</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>40.46</moldb-polar-surface-area>
  <moldb-refractivity>83.1488</moldb-refractivity>
  <moldb-polarizability>33.6546254351412</moldb-polarizability>
  <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>13.594019941699791</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-2.162998234379139</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>4.74</moldb-alogps-logp>
  <moldb-alogps-logs>-4.42</moldb-alogps-logs>
  <moldb-alogps-solubility>9.88e-03 g/l</moldb-alogps-solubility>
</compound>
