46790 <common-name>monoxerutin</common-name> <description nil="true"/> <cas>23869-24-1</cas> <pubchem-id>13713195</pubchem-id> <chemical-formula>C29H34O17</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">2016-06-03T13:35:12Z</created-at> <updated-at type="dateTime">2026-05-14T19:36:56Z</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>DB13764</drugbank-id> <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>CC1OC(OCC2OC(OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C29H34O17</moldb-formula> <moldb-inchi>InChI=1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3</moldb-inchi> <moldb-inchikey>MBHXKZDTQCSVPM-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">654.574</moldb-average-mass> <moldb-mono-mass type="decimal">654.179599635</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-1.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>11599609</chemspider-id> <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>CHEM045685</chemdb-id> <dsstox-id>DTXSID70905139</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Arzneimittel (UBA)</stoff-ident-origin> <stoff-ident-id>SI00008752</stoff-ident-id> <susdat-id>NS00001976</susdat-id> <iupac>2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one</iupac> <moldb-polar-surface-area>274.74999999999994</moldb-polar-surface-area> <moldb-refractivity>150.91970000000003</moldb-refractivity> <moldb-polarizability>63.32756621837666</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>17</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>7.126239032801625</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.648686043788379</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>-0.25</moldb-alogps-logp> <moldb-alogps-logs>-2.39</moldb-alogps-logs> <moldb-alogps-solubility>2.68e+00 g/l</moldb-alogps-solubility> </compound>