25028 <common-name>Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside)</common-name> <description nil="true"/> <cas>352284-18-5</cas> <pubchem-id nil="true"/> <chemical-formula>C37H38O19</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">2016-05-25T21:22:28Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:48Z</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>[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(O[C@]2([H])C([H])(CO)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C([H])(O)[C@@]2([H])O)OC([H])(CO)[C@]([H])(O)[C@]1([H])O</moldb-smiles> <moldb-formula>C37H38O19</moldb-formula> <moldb-inchi>InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-35-29(47)27(45)23(13-38)52-37(35)55-33-24(14-39)53-36(31(49)30(33)48)56-34-28(46)26-20(43)11-18(41)12-22(26)51-32(34)16-4-6-17(40)7-5-16/h2-12,23-24,27,29-31,33,35-43,45,47-49H,13-14H2,1H3/b9-3+/t23?,24?,27-,29-,30+,31?,33+,35?,36-,37-/m0/s1</moldb-inchi> <moldb-inchikey>YVMXOWMAJXNETB-KUQSDVROSA-N</moldb-inchikey> <moldb-average-mass type="decimal">786.692</moldb-average-mass> <moldb-mono-mass type="decimal">786.200729004</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>CHEM023923</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>301.05</moldb-polar-surface-area> <moldb-refractivity>187.71970000000007</moldb-refractivity> <moldb-polarizability>76.79330956053504</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>18</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>6.372209519964098</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6491073410268156</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>1.52</moldb-alogps-logp> <moldb-alogps-logs>-3.10</moldb-alogps-logs> <moldb-alogps-solubility>6.28e-01 g/l</moldb-alogps-solubility> </compound>