29731 <common-name>Hebevinoside XII</common-name> <description nil="true"/> <cas>138995-51-4</cas> <pubchem-id nil="true"/> <chemical-formula>C43H70O13</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">2016-05-26T00:34:58Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:43Z</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(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(CO)C(OC(C)=O)C(O)C1O</moldb-smiles> <moldb-formula>C43H70O13</moldb-formula> <moldb-inchi>InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-35(51)33(49)36(53-23(4)45)29(19-44)55-39)18-43(9)37-26(46)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-34(50)32(48)27(47)20-52-38/h11,17,22,24,26-39,44,46-51H,10,12-16,18-20H2,1-9H3</moldb-inchi> <moldb-inchikey>TZFLXDBCBUACKU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">795.0081</moldb-average-mass> <moldb-mono-mass type="decimal">794.481642326</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>CHEM028626</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>204.82999999999996</moldb-polar-surface-area> <moldb-refractivity>205.8579</moldb-refractivity> <moldb-polarizability>88.35695958796853</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>11.956492857867842</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.6145693604987988</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>3.15</moldb-alogps-logp> <moldb-alogps-logs>-4.17</moldb-alogps-logs> <moldb-alogps-solubility>5.33e-02 g/l</moldb-alogps-solubility> </compound>