29534 <common-name>Silenoside A</common-name> <description nil="true"/> <cas>229484-38-2</cas> <pubchem-id nil="true"/> <chemical-formula>C64H100O31</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">2016-05-26T00:27:12Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:41Z</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(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C1O</moldb-smiles> <moldb-formula>C64H100O31</moldb-formula> <moldb-inchi>InChI=1S/C64H100O31/c1-24-34(69)38(73)49(93-54-44(79)41(76)46(25(2)87-54)90-53-45(80)47(29(68)22-85-53)91-52-42(77)35(70)28(67)21-84-52)56(86-24)95-58(83)64-17-15-59(3,4)19-27(64)26-9-10-32-60(5)13-12-33(61(6,23-66)31(60)11-14-63(32,8)62(26,7)16-18-64)89-57-50(40(75)39(74)48(92-57)51(81)82)94-55-43(78)37(72)36(71)30(20-65)88-55/h9,23-25,27-50,52-57,65,67-80H,10-22H2,1-8H3,(H,81,82)</moldb-inchi> <moldb-inchikey>WTPMILJLGNKZSN-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1365.4602</moldb-average-mass> <moldb-mono-mass type="decimal">1364.624856482</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>CHEM028429</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>485.65000000000026</moldb-polar-surface-area> <moldb-refractivity>313.7689999999997</moldb-refractivity> <moldb-polarizability>139.66363713664606</moldb-polarizability> <moldb-rotatable-bond-count>16</moldb-rotatable-bond-count> <moldb-acceptor-count>30</moldb-acceptor-count> <moldb-donor-count>16</moldb-donor-count> <moldb-pka-strongest-acidic>3.3099360728140224</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.693390105093335</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>11</moldb-number-of-rings> <moldb-alogps-logp>0.37</moldb-alogps-logp> <moldb-alogps-logs>-2.89</moldb-alogps-logs> <moldb-alogps-solubility>1.77e+00 g/l</moldb-alogps-solubility> </compound>