34118 <common-name>Physagulin E</common-name> <description nil="true"/> <cas>148054-13-1</cas> <pubchem-id nil="true"/> <chemical-formula>C36H50O14</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">2016-05-26T03:51:58Z</created-at> <updated-at type="dateTime">2016-11-09T01:20:50Z</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(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC12C</moldb-smiles> <moldb-formula>C36H50O14</moldb-formula> <moldb-inchi>InChI=1S/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3</moldb-inchi> <moldb-inchikey>FOBLFFYOXRPILL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">706.7738</moldb-average-mass> <moldb-mono-mass type="decimal">706.320056308</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>CHEM033013</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>229.73999999999992</moldb-polar-surface-area> <moldb-refractivity>174.57070000000007</moldb-refractivity> <moldb-polarizability>72.43892385918846</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>12.117643596648909</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.9810835523173056</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>0.16</moldb-alogps-logp> <moldb-alogps-logs>-3.21</moldb-alogps-logs> <moldb-alogps-solubility>4.34e-01 g/l</moldb-alogps-solubility> </compound>