30456 <common-name>1beta,2alpha,3beta,19alpha-Tetrahydroxy-12-ursen-28-oic acid 28-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester</common-name> <description nil="true"/> <cas>211944-25-1</cas> <pubchem-id nil="true"/> <chemical-formula>C42H68O16</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">2016-05-26T01:06:53Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:52Z</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>CC1CCC2(CCC3(C)C(=CCC4C3(C)CCC3C(C)(C)C(O)C(O)C(O)C43C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C42H68O16</moldb-formula> <moldb-inchi>InChI=1S/C42H68O16/c1-18-10-13-42(36(53)58-35-30(27(48)25(46)21(17-44)56-35)57-34-28(49)26(47)24(45)20(16-43)55-34)15-14-38(4)19(31(42)41(18,7)54)8-9-23-39(38,5)12-11-22-37(2,3)32(51)29(50)33(52)40(22,23)6/h8,18,20-35,43-52,54H,9-17H2,1-7H3</moldb-inchi> <moldb-inchikey>CYBPVTXJHMEVKW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">828.9797</moldb-average-mass> <moldb-mono-mass type="decimal">828.450736128</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>CHEM029351</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>276.52</moldb-polar-surface-area> <moldb-refractivity>202.71660000000006</moldb-refractivity> <moldb-polarizability>87.18351329925477</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>11</moldb-donor-count> <moldb-pka-strongest-acidic>12.039770703750726</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.3722586336012323</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>0.96</moldb-alogps-logp> <moldb-alogps-logs>-2.81</moldb-alogps-logs> <moldb-alogps-solubility>1.27e+00 g/l</moldb-alogps-solubility> </compound>