<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4133</id>
  <title>T3D4079</title>
  <common-name>Senkirkine</common-name>
  <description>Senkirkine, present in coltsfoot, have the highest mutagenetic activity of any pyrrolozidine alkaloid.</description>
  <cas>2318-18-5</cas>
  <pubchem-id>5281752</pubchem-id>
  <chemical-formula>C19H27NO6</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>3, not classifiable as to its carcinogenicity to humans. (L135)</carcinogenicity>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:03:50Z</created-at>
  <updated-at type="dateTime">2026-05-20T18:34:15Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Tussilago</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C10396</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(C)=C1/C[C@@]([H])(C)[C@@](C)(O)C(=O)OC\C2=C([H])\CN(C)CC[C@@]([H])(OC1=O)C2=O</moldb-smiles>
  <moldb-formula>C19H27NO6</moldb-formula>
  <moldb-inchi>InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1</moldb-inchi>
  <moldb-inchikey>HPDHKHMHQGCNPE-QLJRNOHWSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">365.4208</moldb-average-mass>
  <moldb-mono-mass type="decimal">365.183837601</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL470059</chembl-id>
  <chemspider-id>10254880</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>CHEM003039</chemdb-id>
  <dsstox-id>DTXSID4021266</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00098511</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>93.14000000000001</moldb-polar-surface-area>
  <moldb-refractivity>96.97629999999998</moldb-refractivity>
  <moldb-polarizability>37.485846798227406</moldb-polarizability>
  <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count>
  <moldb-acceptor-count>5</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>12.370715373334395</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>6.959298126672541</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>1.49</moldb-alogps-logp>
  <moldb-alogps-logs>-1.83</moldb-alogps-logs>
  <moldb-alogps-solubility>5.46e+00 g/l</moldb-alogps-solubility>
</compound>
