44057 <common-name>khelloside</common-name> <description nil="true"/> <cas>17226-75-4</cas> <pubchem-id>441966</pubchem-id> <chemical-formula>C19H20O10</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">2016-06-03T10:27:23Z</created-at> <updated-at type="dateTime">2026-04-15T18:05:10Z</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>DB21447</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>[H][C@]1(CO)O[C@@]([H])(OCC2=CC(=O)C3=C(O2)C=C2OC=CC2=C3OC)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O</moldb-smiles> <moldb-formula>C19H20O10</moldb-formula> <moldb-inchi>InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1</moldb-inchi> <moldb-inchikey>SJRACCTZSAUMGO-WIMVFMHDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">408.359</moldb-average-mass> <moldb-mono-mass type="decimal">408.105646844</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>390535</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>CHEM042952</chemdb-id> <dsstox-id>DTXSID40878402</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Oberacher 2011</stoff-ident-origin> <stoff-ident-id>SI00001647</stoff-ident-id> <susdat-id>NS00009089</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>148.04999999999998</moldb-polar-surface-area> <moldb-refractivity>96.36849999999998</moldb-refractivity> <moldb-polarizability>39.40470990410907</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>12.152702355364642</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.800609963538054</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>0.18</moldb-alogps-logp> <moldb-alogps-logs>-1.93</moldb-alogps-logs> <moldb-alogps-solubility>4.82e+00 g/l</moldb-alogps-solubility> </compound>