23811 <common-name>Soyasapogenol B 3-O-b-D-glucuronide</common-name> <description nil="true"/> <cas>99541-89-6</cas> <pubchem-id nil="true"/> <chemical-formula>C36H58O9</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">2016-05-25T18:48:14Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:34Z</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>CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1</moldb-smiles> <moldb-formula>C36H58O9</moldb-formula> <moldb-inchi>InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)</moldb-inchi> <moldb-inchikey>NARQRJFIZNOSJV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">634.8403</moldb-average-mass> <moldb-mono-mass type="decimal">634.408083454</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM022706</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>156.90999999999997</moldb-polar-surface-area> <moldb-refractivity>167.47820000000002</moldb-refractivity> <moldb-polarizability>72.50751402971824</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>6</moldb-donor-count> <moldb-pka-strongest-acidic>3.518267712993722</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.3963476792598163</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>4.03</moldb-alogps-logp> <moldb-alogps-logs>-4.68</moldb-alogps-logs> <moldb-alogps-solubility>1.32e-02 g/l</moldb-alogps-solubility> </compound>