30921 <common-name>Saponin E</common-name> <description nil="true"/> <cas>85191-73-7</cas> <pubchem-id nil="true"/> <chemical-formula>C42H68O14</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">2016-05-26T01:26:26Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:57Z</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>CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)C2O)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C42H68O14</moldb-formula> <moldb-inchi>InChI=1S/C42H68O14/c1-20(2)15-22(44)16-41(8)35(56-41)23-9-10-26-39(6)13-12-27(38(4,5)25(39)11-14-40(26,7)42(23)17-28(45)51-19-42)54-37-33(50)34(30(47)24(18-43)53-37)55-36-32(49)31(48)29(46)21(3)52-36/h15,21-27,29-37,43-44,46-50H,9-14,16-19H2,1-8H3</moldb-inchi> <moldb-inchikey>BHPKMBDCWXHRQT-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">796.9809</moldb-average-mass> <moldb-mono-mass type="decimal">796.460906884</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>CHEM029816</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>217.35999999999996</moldb-polar-surface-area> <moldb-refractivity>200.05210000000002</moldb-refractivity> <moldb-polarizability>87.18388049911849</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>13</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>11.94676150939093</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.888062778175141</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>2.07</moldb-alogps-logp> <moldb-alogps-logs>-3.96</moldb-alogps-logs> <moldb-alogps-solubility>8.68e-02 g/l</moldb-alogps-solubility> </compound>