23773 <common-name>Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-b-D-galactosyl-(1->2)-b-D-glucuronide] 22-O-[b-D-glucosyl-(1->2)-a-L-arabinoside]</common-name> <description nil="true"/> <cas>234761-05-8</cas> <pubchem-id nil="true"/> <chemical-formula>C65H106O32</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">2016-05-25T18:46:04Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:33Z</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(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6(C)CCC54C)C3(C)CO)C(O)=O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C65H106O32</moldb-formula> <moldb-inchi>InChI=1S/C65H106O32/c1-24-35(71)40(76)45(81)54(87-24)97-52-48(93-55-46(82)41(77)37(73)28(19-66)88-55)39(75)30(21-68)90-59(52)96-51-44(80)43(79)49(53(84)85)94-58(51)91-33-12-13-62(5)31(63(33,6)23-69)11-14-65(8)32(62)10-9-25-26-17-60(2,3)18-34(61(26,4)15-16-64(25,65)7)92-57-50(36(72)27(70)22-86-57)95-56-47(83)42(78)38(74)29(20-67)89-56/h9,24,26-52,54-59,66-83H,10-23H2,1-8H3,(H,84,85)</moldb-inchi> <moldb-inchikey>CVBNNQMCORDBAG-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1399.5179</moldb-average-mass> <moldb-mono-mass type="decimal">1398.666721296</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>CHEM022668</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>512.2000000000003</moldb-polar-surface-area> <moldb-refractivity>322.03849999999966</moldb-refractivity> <moldb-polarizability>143.57815841748507</moldb-polarizability> <moldb-rotatable-bond-count>17</moldb-rotatable-bond-count> <moldb-acceptor-count>32</moldb-acceptor-count> <moldb-donor-count>19</moldb-donor-count> <moldb-pka-strongest-acidic>3.3178957719042423</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.679574973047444</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>11</moldb-number-of-rings> <moldb-alogps-logp>-0.26</moldb-alogps-logp> <moldb-alogps-logs>-2.45</moldb-alogps-logs> <moldb-alogps-solubility>4.97e+00 g/l</moldb-alogps-solubility> </compound>