28881 <common-name>Sagerinic acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C36H32O16</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">2016-05-25T23:58:36Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:31Z</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>OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C1C(C(C1C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O</moldb-smiles> <moldb-formula>C36H32O16</moldb-formula> <moldb-inchi>InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)</moldb-inchi> <moldb-inchikey>SUYLTDFWHNXGDX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">720.6297</moldb-average-mass> <moldb-mono-mass type="decimal">720.169034976</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>CHEM027776</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>289.03999999999996</moldb-polar-surface-area> <moldb-refractivity>175.9514000000001</moldb-refractivity> <moldb-polarizability>67.41627427346016</moldb-polarizability> <moldb-rotatable-bond-count>14</moldb-rotatable-bond-count> <moldb-acceptor-count>14</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>2.8106905839186527</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.289267032030051</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>3.91</moldb-alogps-logp> <moldb-alogps-logs>-3.79</moldb-alogps-logs> <moldb-alogps-solubility>1.17e-01 g/l</moldb-alogps-solubility> </compound>