<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4096</id>
  <title>T3D4042</title>
  <common-name>alpha-Solanine</common-name>
  <description>alpha-Solanine is found in alcoholic beverages. alpha-Solanine is an alkaloid from potato (Solanum tuberosum) and very many other Solanum species (Solanaceae). Responsible for the teratogenicity of sprouting potatoes.</description>
  <cas>20562-02-1</cas>
  <pubchem-id>262500</pubchem-id>
  <chemical-formula>C45H73NO15</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>286°C</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>Solanum glycoalkaloids can inhibit cholinesterase, disrupt cell membranes, and be teratogenic (cause birth defects). One study suggests that the toxic mechanism of solanine is caused by the chemical's interaction with mitochondrial membranes. Experiments show that solanine exposure opens the potassium channels of mitochondria, decreasing their membrane potential. This in turn leads to Ca2+ being transported from the mitochondria into the cytoplasm, and it is this increased concentration of Ca2+ in the cytoplasm that triggers cell damage and apoptosis. (Wikipedia)</mechanism-of-toxicity>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>alpha-Solanine is found in alcoholic beverages.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T04:55:32Z</created-at>
  <updated-at type="dateTime">2026-04-06T02:23:35Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C10820</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>CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O</moldb-smiles>
  <moldb-formula>C45H73NO15</moldb-formula>
  <moldb-inchi>InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3</moldb-inchi>
  <moldb-inchikey>ZGVSETXHNHBTRK-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">868.0588</moldb-average-mass>
  <moldb-mono-mass type="decimal">867.498020671</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB34202</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>230519</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 nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003002</chemdb-id>
  <dsstox-id>DTXSID9030707</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00094845</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>240.68999999999994</moldb-polar-surface-area>
  <moldb-refractivity>216.55360000000005</moldb-refractivity>
  <moldb-polarizability>96.6846074204831</moldb-polarizability>
  <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count>
  <moldb-acceptor-count>16</moldb-acceptor-count>
  <moldb-donor-count>9</moldb-donor-count>
  <moldb-pka-strongest-acidic>12.220431599446615</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>11.784741339747352</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>9</moldb-number-of-rings>
  <moldb-alogps-logp>1.29</moldb-alogps-logp>
  <moldb-alogps-logs>-3.15</moldb-alogps-logs>
  <moldb-alogps-solubility>6.19e-01 g/l</moldb-alogps-solubility>
</compound>
