34317 <common-name>1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-oxo-3-methyl-3-butenyl)-xanthone</common-name> <description nil="true"/> <cas>462656-81-1</cas> <pubchem-id nil="true"/> <chemical-formula>C25H26O7</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">2016-05-26T04:00:36Z</created-at> <updated-at type="dateTime">2016-11-09T01:20:52Z</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=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(CC(=O)C(C)=C)C(OC)=C(O)C=C1O2</moldb-smiles> <moldb-formula>C25H26O7</moldb-formula> <moldb-inchi>InChI=1S/C25H26O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,27-28H,3,8-9H2,1-2,4-6H3</moldb-inchi> <moldb-inchikey>CTHBSTBJHULKMD-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">438.4697</moldb-average-mass> <moldb-mono-mass type="decimal">438.167853186</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>CHEM033212</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>102.29</moldb-polar-surface-area> <moldb-refractivity>121.81079999999993</moldb-refractivity> <moldb-polarizability>46.77719881026515</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>7.816126194222796</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.283390076565234</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>3.92</moldb-alogps-logp> <moldb-alogps-logs>-4.59</moldb-alogps-logs> <moldb-alogps-solubility>1.12e-02 g/l</moldb-alogps-solubility> </compound>