32418 <common-name>Nomilinic acid 17-glucoside</common-name> <description nil="true"/> <cas>113301-65-8</cas> <pubchem-id nil="true"/> <chemical-formula>C34H48O16</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">2016-05-26T02:33:30Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:14Z</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(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O</moldb-smiles> <moldb-formula>C34H48O16</moldb-formula> <moldb-inchi>InChI=1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)</moldb-inchi> <moldb-inchikey>MUZNNCNJBAPYJF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">712.7353</moldb-average-mass> <moldb-mono-mass type="decimal">712.294235488</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>CHEM031313</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>263.24999999999994</moldb-polar-surface-area> <moldb-refractivity>165.0038</moldb-refractivity> <moldb-polarizability>70.21064200012246</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>14</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>3.68247978259204</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.785487460925764</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>1.12</moldb-alogps-logp> <moldb-alogps-logs>-2.92</moldb-alogps-logs> <moldb-alogps-solubility>8.51e-01 g/l</moldb-alogps-solubility> </compound>