25043 <common-name>Isovitexin 7-(6'''-(E)-p-coumaroylglucoside)</common-name> <description nil="true"/> <cas>496788-49-9</cas> <pubchem-id nil="true"/> <chemical-formula>C36H36O17</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">2016-05-25T21:22:59Z</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>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O</moldb-smiles> <moldb-formula>C36H36O17</moldb-formula> <moldb-inchi>InChI=1S/C36H36O17/c37-13-23-28(42)31(45)33(47)35(51-23)27-22(12-21-26(30(27)44)19(40)11-20(50-21)16-4-8-18(39)9-5-16)52-36-34(48)32(46)29(43)24(53-36)14-49-25(41)10-3-15-1-6-17(38)7-2-15/h1-12,23-24,28-29,31-39,42-48H,13-14H2/b10-3+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1</moldb-inchi> <moldb-inchikey>NUFCZKSATPHTRO-RPWCKPLOSA-N</moldb-inchikey> <moldb-average-mass type="decimal">740.6608</moldb-average-mass> <moldb-mono-mass type="decimal">740.195249726</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>CHEM023938</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>282.59</moldb-polar-surface-area> <moldb-refractivity>179.7252</moldb-refractivity> <moldb-polarizability>72.79751274435048</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>16</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>7.974733894401921</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6491102918134217</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>1.11</moldb-alogps-logp> <moldb-alogps-logs>-3.07</moldb-alogps-logs> <moldb-alogps-solubility>6.25e-01 g/l</moldb-alogps-solubility> </compound>