35096 <common-name>Caraganoside A</common-name> <description nil="true"/> <cas>144118-18-3</cas> <pubchem-id nil="true"/> <chemical-formula>C52H84O21</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">2016-05-26T04:34:59Z</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>CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C52H84O21</moldb-formula> <moldb-inchi>InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3</moldb-inchi> <moldb-inchikey>MLIQJRVPWRKGIO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1045.2108</moldb-average-mass> <moldb-mono-mass type="decimal">1044.55050975</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>CHEM033991</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>333.67</moldb-polar-surface-area> <moldb-refractivity>251.3706000000001</moldb-refractivity> <moldb-polarizability>110.8945702508121</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>20</moldb-acceptor-count> <moldb-donor-count>12</moldb-donor-count> <moldb-pka-strongest-acidic>11.752246440169015</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6483775752731047</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>9</moldb-number-of-rings> <moldb-alogps-logp>1.16</moldb-alogps-logp> <moldb-alogps-logs>-3.38</moldb-alogps-logs> <moldb-alogps-solubility>4.37e-01 g/l</moldb-alogps-solubility> </compound>