29561 <common-name>1,8-Dihydroxy-3-hydroxymethylanthraquinone 1,8-di-O-b-D-glucoside</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C27H30O15</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">2016-05-26T00:28:16Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:41Z</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=CC3=C2C(=O)C2=C(C=C(CO)C=C2OC2OC(CO)C(O)C(O)C2O)C3=O)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C27H30O15</moldb-formula> <moldb-inchi>InChI=1S/C27H30O15/c28-6-9-4-11-17(13(5-9)40-27-25(38)23(36)20(33)15(8-30)42-27)21(34)16-10(18(11)31)2-1-3-12(16)39-26-24(37)22(35)19(32)14(7-29)41-26/h1-5,14-15,19-20,22-30,32-33,35-38H,6-8H2</moldb-inchi> <moldb-inchikey>QMABOQTWWJKODW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">594.5181</moldb-average-mass> <moldb-mono-mass type="decimal">594.15847029</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>CHEM028456</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>253.1299999999999</moldb-polar-surface-area> <moldb-refractivity>136.21749999999994</moldb-refractivity> <moldb-polarizability>57.24372734993253</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>11.899080190602692</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.9810923462446413</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>-1.02</moldb-alogps-logp> <moldb-alogps-logs>-1.98</moldb-alogps-logs> <moldb-alogps-solubility>6.22e+00 g/l</moldb-alogps-solubility> </compound>