<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4101</id>
  <title>T3D4047</title>
  <common-name>Homoyessotoxin</common-name>
  <description>Homoyessotoxin is found in mollusks. Homoyessotoxin is isolated from mussels.</description>
  <cas>196309-94-1</cas>
  <pubchem-id nil="true"/>
  <chemical-formula>C56H84O21S2</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>Homoyessotoxin is found in mollusks. Homoyessotoxin is isolated from mussels.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T04:57:13Z</created-at>
  <updated-at type="dateTime">2026-05-21T00:19:37Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20011</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>CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C</moldb-smiles>
  <moldb-formula>C56H84O21S2</moldb-formula>
  <moldb-inchi>InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+</moldb-inchi>
  <moldb-inchikey>RVOXLHZDVJPIKK-GHRIWEEISA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">1157.384</moldb-average-mass>
  <moldb-mono-mass type="decimal">1156.49465113</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB36615</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <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 nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003007</chemdb-id>
  <dsstox-id>DTXSID20880088</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075594</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>269.1899999999999</moldb-polar-surface-area>
  <moldb-refractivity>280.2391999999999</moldb-refractivity>
  <moldb-polarizability>122.97437895777496</moldb-polarizability>
  <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count>
  <moldb-acceptor-count>19</moldb-acceptor-count>
  <moldb-donor-count>4</moldb-donor-count>
  <moldb-pka-strongest-acidic>-2.249938420849893</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-3.414592145476327</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-2</moldb-physiological-charge>
  <moldb-number-of-rings>11</moldb-number-of-rings>
  <moldb-alogps-logp>0.58</moldb-alogps-logp>
  <moldb-alogps-logs>-4.64</moldb-alogps-logs>
  <moldb-alogps-solubility>2.68e-02 g/l</moldb-alogps-solubility>
</compound>
