18160 <common-name>Digitonin</common-name> <description nil="true"/> <cas>11024-24-1</cas> <pubchem-id>6537502</pubchem-id> <chemical-formula>C56H92O29</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <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 nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-22T03:53:33Z</created-at> <updated-at type="dateTime">2026-04-03T12:22:21Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <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@@]1(O)[C@]2([H])O[C@]3(CC[C@@]([H])(C)CO3)[C@@]([H])(C)[C@]2([H])[C@@]2(C)CC[C@@]3([H])[C@@]([H])(CC[C@@]4([H])C[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)C[C@]34C)[C@]12[H]</moldb-smiles> <moldb-formula>C56H92O29</moldb-formula> <moldb-inchi>InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1</moldb-inchi> <moldb-inchikey>UVYVLBIGDKGWPX-XJVHMSFUSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1229.323</moldb-average-mass> <moldb-mono-mass type="decimal">1228.572426942</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>23753</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>CHEM017055</chemdb-id> <dsstox-id>DTXSID1025065</dsstox-id> <toxcast-id>25065</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00023538</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>454.67000000000024</moldb-polar-surface-area> <moldb-refractivity>278.1659000000001</moldb-refractivity> <moldb-polarizability>126.99118958622071</moldb-polarizability> <moldb-rotatable-bond-count>14</moldb-rotatable-bond-count> <moldb-acceptor-count>29</moldb-acceptor-count> <moldb-donor-count>17</moldb-donor-count> <moldb-pka-strongest-acidic>11.676212668312186</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.655542356905616</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>11</moldb-number-of-rings> <moldb-alogps-logp>-1.28</moldb-alogps-logp> <moldb-alogps-logs>-1.87</moldb-alogps-logs> <moldb-alogps-solubility>1.67e+01 g/l</moldb-alogps-solubility> </compound>