35268 <common-name>Hovenidulcioside A2</common-name> <description nil="true"/> <cas>171499-80-2</cas> <pubchem-id nil="true"/> <chemical-formula>C38H58O12</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">2016-05-26T04:42:51Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:04Z</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(C(CC1OC(=O)C(C)=C1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1</moldb-smiles> <moldb-formula>C38H58O12</moldb-formula> <moldb-inchi>InChI=1S/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3</moldb-inchi> <moldb-inchikey>QYJNHCJKVKCJTN-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">706.8599</moldb-average-mass> <moldb-mono-mass type="decimal">706.39282732</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>CHEM034163</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>178.28</moldb-polar-surface-area> <moldb-refractivity>178.61800000000005</moldb-refractivity> <moldb-polarizability>76.81066781072514</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>12.207593596895737</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.9810835440417778</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>2.92</moldb-alogps-logp> <moldb-alogps-logs>-4.77</moldb-alogps-logs> <moldb-alogps-solubility>1.19e-02 g/l</moldb-alogps-solubility> </compound>