35058 <common-name>Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside)</common-name> <description nil="true"/> <cas>149402-86-8</cas> <pubchem-id nil="true"/> <chemical-formula>C33H40O18</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">2016-05-26T04:33:12Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:02Z</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>COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(OC(=O)CC(C)(O)CC(O)=O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1</moldb-smiles> <moldb-formula>C33H40O18</moldb-formula> <moldb-inchi>InChI=1S/C33H40O18/c1-33(41,11-18(35)36)12-19(37)49-25-17(13-34)48-32(23(40)22(25)39)51-28-21(38)20-26(44-4)29(45-5)31(47-7)30(46-6)27(20)50-24(28)14-8-9-15(42-2)16(10-14)43-3/h8-10,17,22-23,25,32,34,39-41H,11-13H2,1-7H3,(H,35,36)</moldb-inchi> <moldb-inchikey>CVXKGASPLHAFDX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">724.6599</moldb-average-mass> <moldb-mono-mass type="decimal">724.221464476</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>CHEM033953</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>244.65999999999988</moldb-polar-surface-area> <moldb-refractivity>170.77660000000003</moldb-refractivity> <moldb-polarizability>70.5184131887107</moldb-polarizability> <moldb-rotatable-bond-count>16</moldb-rotatable-bond-count> <moldb-acceptor-count>17</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>3.7359539198265788</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.9818090440643292</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>1.27</moldb-alogps-logp> <moldb-alogps-logs>-3.35</moldb-alogps-logs> <moldb-alogps-solubility>3.27e-01 g/l</moldb-alogps-solubility> </compound>