<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4179</id>
  <title>T3D4125</title>
  <common-name>10-Deacetylbaccatin III</common-name>
  <description>10-Deacetylbaccatin III (10-DAB-III)is a diterpenoid taxol found in many species of Taxus.  10-DAB-III has been found to be a useful precursor of the taxoi-analogue taxotere and is reported to be present in T. baccata at higher concentrations than taxol, making it have incredible anti-cancer properties  (A3249).</description>
  <cas>32981-86-5</cas>
  <pubchem-id>154272</pubchem-id>
  <chemical-formula>C29H36O10</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>10-Deacetylbaccatin III (10-DAB-III)is a diterpenoid taxol found in many species of Taxus. 10-DAB-III has been found to be a useful precursor of the taxoi-analogue taxotere and is reported to be present in T. baccata at higher concentrations than taxol, making it have incredible anti-cancer properties  (A3249).</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:22:02Z</created-at>
  <updated-at type="dateTime">2026-05-20T18:23:23Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C11700</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>CHEBI:18193</chebi-id>
  <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@@]12C[C@]([H])(O)[C@@]3(C)C(=O)[C@]([H])(O)C4=C(C)[C@@]([H])(O)C[C@@](O)([C@@]([H])(OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C</moldb-smiles>
  <moldb-formula>C29H36O10</moldb-formula>
  <moldb-inchi>InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1</moldb-inchi>
  <moldb-inchikey>YWLXLRUDGLRYDR-ZHPRIASZSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">544.5901</moldb-average-mass>
  <moldb-mono-mass type="decimal">544.230847372</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL393912</chembl-id>
  <chemspider-id>135935</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>CHEM003085</chemdb-id>
  <dsstox-id>DTXSID80865659</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00015516</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>159.81999999999996</moldb-polar-surface-area>
  <moldb-refractivity>136.19709999999998</moldb-refractivity>
  <moldb-polarizability>54.637442007272604</moldb-polarizability>
  <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count>
  <moldb-acceptor-count>8</moldb-acceptor-count>
  <moldb-donor-count>4</moldb-donor-count>
  <moldb-pka-strongest-acidic>10.294341205156027</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-3.0196919687177113</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>5</moldb-number-of-rings>
  <moldb-alogps-logp>0.87</moldb-alogps-logp>
  <moldb-alogps-logs>-2.98</moldb-alogps-logs>
  <moldb-alogps-solubility>5.77e-01 g/l</moldb-alogps-solubility>
</compound>
