29449 <common-name>Egonol gentiobioside</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C31H38O15</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">2016-05-26T00:23:30Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:40Z</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>COC1=CC(CCCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1</moldb-smiles> <moldb-formula>C31H38O15</moldb-formula> <moldb-inchi>InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3</moldb-inchi> <moldb-inchikey>NBGJGWFIDMDCAW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">650.6244</moldb-average-mass> <moldb-mono-mass type="decimal">650.221070546</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>CHEM028344</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>219.35999999999996</moldb-polar-surface-area> <moldb-refractivity>153.1414</moldb-refractivity> <moldb-polarizability>67.67213019023355</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>11.910765596291933</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.981083422322401</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>0.35</moldb-alogps-logp> <moldb-alogps-logs>-2.83</moldb-alogps-logs> <moldb-alogps-solubility>9.52e-01 g/l</moldb-alogps-solubility> </compound>