31948 <common-name>2''-Acetylcosmosiin</common-name> <description nil="true"/> <cas>75357-75-4</cas> <pubchem-id nil="true"/> <chemical-formula>C23H22O11</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">2016-05-26T02:12:34Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:09Z</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>CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1</moldb-smiles> <moldb-formula>C23H22O11</moldb-formula> <moldb-inchi>InChI=1S/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3</moldb-inchi> <moldb-inchikey>LGPATLKJAZAUNQ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">474.4142</moldb-average-mass> <moldb-mono-mass type="decimal">474.116211546</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>CHEM030843</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>172.20999999999998</moldb-polar-surface-area> <moldb-refractivity>114.20979999999997</moldb-refractivity> <moldb-polarizability>46.408524601928434</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>8.305532544479506</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.981092989606643</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>1.29</moldb-alogps-logp> <moldb-alogps-logs>-3.05</moldb-alogps-logs> <moldb-alogps-solubility>4.24e-01 g/l</moldb-alogps-solubility> </compound>