35192 <common-name>Jujubasaponin VI</common-name> <description nil="true"/> <cas>146445-94-5</cas> <pubchem-id nil="true"/> <chemical-formula>C42H68O14</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">2016-05-26T04:39:11Z</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>CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(C)OC(CC6OC55CC43CO5)C(C)(C)O)C2(C)C)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C42H68O14</moldb-formula> <moldb-inchi>InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3</moldb-inchi> <moldb-inchikey>UVECFACYEYHBAX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">796.9809</moldb-average-mass> <moldb-mono-mass type="decimal">796.460906884</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>CHEM034087</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>206.21999999999994</moldb-polar-surface-area> <moldb-refractivity>196.7778</moldb-refractivity> <moldb-polarizability>86.72400616702924</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>14</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>12.097656809671786</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.98108376939566</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>9</moldb-number-of-rings> <moldb-alogps-logp>2.36</moldb-alogps-logp> <moldb-alogps-logs>-3.98</moldb-alogps-logs> <moldb-alogps-solubility>8.32e-02 g/l</moldb-alogps-solubility> </compound>