34789 <common-name>Soyasaponin aa</common-name> <description nil="true"/> <cas>157263-01-9</cas> <pubchem-id nil="true"/> <chemical-formula>C53H82O21</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">2016-05-26T04:21:07Z</created-at> <updated-at type="dateTime">2016-11-09T01:20:58Z</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(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1</moldb-smiles> <moldb-formula>C53H82O21</moldb-formula> <moldb-inchi>InChI=1S/C53H82O21/c1-23-34(58)26(56)17-33(68-23)70-32-19-48(2,3)18-25-24-9-10-30-50(5)13-12-31(51(6,22-55)29(50)11-14-53(30,8)52(24,7)16-15-49(25,32)4)71-47-43(39(63)38(62)41(72-47)44(65)66)74-46-42(35(59)27(57)21-67-46)73-45-40(64)37(61)36(60)28(20-54)69-45/h9,25,27-33,35-43,45-47,54-55,57-64H,10-22H2,1-8H3,(H,65,66)</moldb-inchi> <moldb-inchikey>AKVKZWDTBCHBPM-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1055.2056</moldb-average-mass> <moldb-mono-mass type="decimal">1054.534859686</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>CHEM033684</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>330.5100000000001</moldb-polar-surface-area> <moldb-refractivity>257.36030000000005</moldb-refractivity> <moldb-polarizability>113.43846743271679</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>21</moldb-acceptor-count> <moldb-donor-count>11</moldb-donor-count> <moldb-pka-strongest-acidic>3.363933620021664</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6786228428835246</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>9</moldb-number-of-rings> <moldb-alogps-logp>2.23</moldb-alogps-logp> <moldb-alogps-logs>-3.87</moldb-alogps-logs> <moldb-alogps-solubility>1.42e-01 g/l</moldb-alogps-solubility> </compound>