33676 <common-name>Lupeoside</common-name> <description nil="true"/> <cas>111216-33-2</cas> <pubchem-id nil="true"/> <chemical-formula>C41H68O10</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">2016-05-26T03:30:41Z</created-at> <updated-at type="dateTime">2016-11-09T01:20:44Z</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>CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C12</moldb-smiles> <moldb-formula>C41H68O10</moldb-formula> <moldb-inchi>InChI=1S/C41H68O10/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-27-39(6)15-13-28(37(3,4)26(39)12-16-41(27,40)8)50-36-33(47)31(45)34(25(19-42)49-36)51-35-32(46)30(44)24(43)20-48-35/h22-36,42-47H,1,9-20H2,2-8H3</moldb-inchi> <moldb-inchikey>VTDZILAWJJXPEL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">720.9726</moldb-average-mass> <moldb-mono-mass type="decimal">720.481248396</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>CHEM032571</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>158.3</moldb-polar-surface-area> <moldb-refractivity>189.7724</moldb-refractivity> <moldb-polarizability>83.00432542513684</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>6</moldb-donor-count> <moldb-pka-strongest-acidic>11.95852017824468</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.981378059143397</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>3.92</moldb-alogps-logp> <moldb-alogps-logs>-4.76</moldb-alogps-logs> <moldb-alogps-solubility>1.25e-02 g/l</moldb-alogps-solubility> </compound>