<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4161</id>
  <title>T3D4107</title>
  <common-name>Gambierol</common-name>
  <description>Gambierol is a polyether ladder neurotoxin derived from the marine dinoflagellate Gambierdiscus toxicus.  It has been shown to exhibit potent toxicity against mice at LD50 50  &amp;#956;g/kg  (A3235, A3236).</description>
  <cas>146763-62-4</cas>
  <pubchem-id>56928150</pubchem-id>
  <chemical-formula>C43H64O11</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>Gambierol is a polyether ladder neurotoxin derived from the marine dinoflagellate Gambierdiscus toxicus.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:10:43Z</created-at>
  <updated-at type="dateTime">2026-05-21T00:18:35Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20004</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(CC=C)=C(/[H])\C(\[H])=C(\[H])C1([H])O[C@@]2([H])C[C@@]3([H])O[C@@]4([H])CC[C@@]5([H])O[C@@]6([H])C[C@@]7(C)O[C@@]8(C)[C@@]([H])(O)C[C@]([H])(CCCO)O[C@]8([H])C[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4(C)C[C@]3(C)O[C@]2([H])C=C[C@]1(C)O</moldb-smiles>
  <moldb-formula>C43H64O11</moldb-formula>
  <moldb-inchi>InChI=1S/C43H64O11/c1-7-8-9-10-11-14-34-39(2,46)18-17-28-30(49-34)22-36-42(5,52-28)25-41(4)35(51-36)16-15-27-31(53-41)21-29-32(48-27)24-40(3)37(50-29)23-38-43(6,54-40)33(45)20-26(47-38)13-12-19-44/h7,9-11,14,17-18,26-38,44-46H,1,8,12-13,15-16,19-25H2,2-6H3/b10-9-,14-11-/t26-,27+,28+,29+,30-,31-,32-,33-,34?,35-,36+,37-,38+,39-,40+,41+,42-,43-/m0/s1</moldb-inchi>
  <moldb-inchikey>GKLILONDTZZKRF-DOZYUNSMSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">756.9617</moldb-average-mass>
  <moldb-mono-mass type="decimal">756.44486289</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>30790895</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>CHEM003067</chemdb-id>
  <dsstox-id>DTXSID30880110</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075420</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>134.53000000000003</moldb-polar-surface-area>
  <moldb-refractivity>203.62839999999994</moldb-refractivity>
  <moldb-polarizability>87.67330041710153</moldb-polarizability>
  <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count>
  <moldb-acceptor-count>11</moldb-acceptor-count>
  <moldb-donor-count>3</moldb-donor-count>
  <moldb-pka-strongest-acidic>13.40290436766507</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-2.374425578056224</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>8</moldb-number-of-rings>
  <moldb-alogps-logp>3.74</moldb-alogps-logp>
  <moldb-alogps-logs>-5.76</moldb-alogps-logs>
  <moldb-alogps-solubility>1.33e-03 g/l</moldb-alogps-solubility>
</compound>
