29018 <common-name>Albanin C</common-name> <description nil="true"/> <cas>73343-43-8</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">2016-05-26T00:04:50Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:34Z</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(C)=CCC1=C(OC2=C(C(O)=CC3=C2CC(O3)C(C)(C)O)C1=O)C1=C(O)C=C(O)C=C1</moldb-smiles> <moldb-formula>C25H26O7</moldb-formula> <moldb-inchi>InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)21-18(28)11-19-16(10-20(31-19)25(3,4)30)24(21)32-23(15)14-8-6-13(26)9-17(14)27/h5-6,8-9,11,20,26-28,30H,7,10H2,1-4H3</moldb-inchi> <moldb-inchikey>ZDJLVJJUSHPYOI-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>CHEM027913</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>116.45</moldb-polar-surface-area> <moldb-refractivity>121.26489999999995</moldb-refractivity> <moldb-polarizability>46.845645981841706</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>8.062830686781226</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.106437461616533</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>3.87</moldb-alogps-logp> <moldb-alogps-logs>-4.75</moldb-alogps-logs> <moldb-alogps-solubility>7.79e-03 g/l</moldb-alogps-solubility> </compound>