31705 <common-name>Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]</common-name> <description nil="true"/> <cas>261158-68-3</cas> <pubchem-id nil="true"/> <chemical-formula>C36H52O14</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">2016-05-26T02:01:08Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:06Z</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(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O</moldb-smiles> <moldb-formula>C36H52O14</moldb-formula> <moldb-inchi>InChI=1S/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3</moldb-inchi> <moldb-inchikey>AZXOOWUNELCFPH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">708.7897</moldb-average-mass> <moldb-mono-mass type="decimal">708.335706372</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>CHEM030600</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>225.05999999999997</moldb-polar-surface-area> <moldb-refractivity>173.9831</moldb-refractivity> <moldb-polarizability>73.49647766206772</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>13</moldb-acceptor-count> <moldb-donor-count>8</moldb-donor-count> <moldb-pka-strongest-acidic>12.094255440160834</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.9765520485033283</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>-0.25</moldb-alogps-logp> <moldb-alogps-logs>-3.06</moldb-alogps-logs> <moldb-alogps-solubility>6.16e-01 g/l</moldb-alogps-solubility> </compound>