27922 <common-name>Licorice glycoside D1</common-name> <description nil="true"/> <cas></cas> <pubchem-id nil="true"/> <chemical-formula>C35H36O15</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">2016-05-25T23:15:23Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:20Z</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>OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)\C=C\C3=CC=C(O)C=C3)C2O)C(O)C1O</moldb-smiles> <moldb-formula>C35H36O15</moldb-formula> <moldb-inchi>InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+</moldb-inchi> <moldb-inchikey>KDXWZGOCBQGWEB-KGVSQERTSA-N</moldb-inchikey> <moldb-average-mass type="decimal">696.6513</moldb-average-mass> <moldb-mono-mass type="decimal">696.205420482</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>CHEM026817</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>231.12999999999997</moldb-polar-surface-area> <moldb-refractivity>169.6721</moldb-refractivity> <moldb-polarizability>71.14280785076355</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>14</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>7.787174743412162</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.981092569267272</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>1.77</moldb-alogps-logp> <moldb-alogps-logs>-3.52</moldb-alogps-logs> <moldb-alogps-solubility>2.11e-01 g/l</moldb-alogps-solubility> </compound>