<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4175</id>
  <title>T3D4121</title>
  <common-name>Protoveratrine A</common-name>
  <description>Protoveratrine A is a tetraester of the alkamine protoverine, obtained from hellebores of the genus Veratrum (especially V. viride of North America and V. album of Europe) and used in the treatment of hypertension, along with protoveratrine B  (A3247).</description>
  <cas>143-57-7</cas>
  <pubchem-id>8931</pubchem-id>
  <chemical-formula>C41H63NO14</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>Protoveratrine A is a tetraester of the alkamine protoverine, obtained from hellebores of the genus Veratrum (especially V. viride of North America and V. album of Europe) and used in the treatment of hypertension, along with protoveratrine B  (A3247).</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:20:51Z</created-at>
  <updated-at type="dateTime">2026-05-20T20:12:38Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C10815</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)(CC)C(=O)O[C@@]1([H])[C@]([H])(O)[C@@]2([H])[C@@]([H])(CN3C[C@@]([H])(C)CC[C@@]3([H])[C@@]2(C)O)[C@]2([H])C[C@@]34O[C@@]5(O)[C@@]([H])([C@@]([H])(OC(C)=O)[C@@]([H])(OC(C)=O)[C@@]3([H])[C@]12O)[C@]4(C)CC[C@]5([H])OC(=O)[C@@](C)(O)CC</moldb-smiles>
  <moldb-formula>C41H63NO14</moldb-formula>
  <moldb-inchi>InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1</moldb-inchi>
  <moldb-inchikey>HYTGGNIMZXFORS-MGYKWWNKSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">793.9372</moldb-average-mass>
  <moldb-mono-mass type="decimal">793.424855729</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL2105769</chembl-id>
  <chemspider-id>8589</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>CHEM003081</chemdb-id>
  <dsstox-id>DTXSID301009391</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00008506</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>218.81999999999994</moldb-polar-surface-area>
  <moldb-refractivity>194.82090000000008</moldb-refractivity>
  <moldb-polarizability>84.58833305946611</moldb-polarizability>
  <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count>
  <moldb-acceptor-count>11</moldb-acceptor-count>
  <moldb-donor-count>5</moldb-donor-count>
  <moldb-pka-strongest-acidic>10.794131014507197</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>7.97110647071212</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>7</moldb-number-of-rings>
  <moldb-alogps-logp>2.13</moldb-alogps-logp>
  <moldb-alogps-logs>-2.99</moldb-alogps-logs>
  <moldb-alogps-solubility>8.09e-01 g/l</moldb-alogps-solubility>
</compound>
