25161 <common-name>Theasaponin A1</common-name> <description nil="true"/> <cas>878049-10-6</cas> <pubchem-id nil="true"/> <chemical-formula>C57H90O26</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">2016-05-25T21:28:01Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:49Z</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>[H]\C(C)=C(/C)C(=O)O[C@@]1([H])[C@]([H])(O)[C@]2(CO)[C@]([H])(O)C[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(OC6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O[C@]7([H])OC[C@]([H])(O)[C@]([H])(O)C7([H])O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@](C)(CO)[C@]5([H])CC[C@@]34C)[C@]2([H])CC1(C)C</moldb-smiles> <moldb-formula>C57H90O26</moldb-formula> <moldb-inchi>InChI=1S/C57H90O26/c1-9-23(2)47(74)83-45-44(71)57(22-60)25(16-52(45,3)4)24-10-11-30-53(5)14-13-32(54(6,21-59)29(53)12-15-55(30,7)56(24,8)17-31(57)63)78-51-43(82-49-38(69)36(67)35(66)28(18-58)77-49)40(39(70)41(80-51)46(72)73)79-50-42(34(65)27(62)20-76-50)81-48-37(68)33(64)26(61)19-75-48/h9-10,25-45,48-51,58-71H,11-22H2,1-8H3,(H,72,73)/b23-9-/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37?,38+,39-,40-,41-,42?,43+,44-,45-,48-,49-,50-,51?,53-,54-,55+,56+,57-/m0/s1</moldb-inchi> <moldb-inchikey>NNXBQYNJZAKHRO-VGGVPPDTSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1191.321</moldb-average-mass> <moldb-mono-mass type="decimal">1190.572033018</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>CHEM024056</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>420.66000000000014</moldb-polar-surface-area> <moldb-refractivity>281.1206</moldb-refractivity> <moldb-polarizability>122.53398301867</moldb-polarizability> <moldb-rotatable-bond-count>15</moldb-rotatable-bond-count> <moldb-acceptor-count>25</moldb-acceptor-count> <moldb-donor-count>15</moldb-donor-count> <moldb-pka-strongest-acidic>3.268381760151575</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.672687979278791</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>9</moldb-number-of-rings> <moldb-alogps-logp>0.32</moldb-alogps-logp> <moldb-alogps-logs>-2.71</moldb-alogps-logs> <moldb-alogps-solubility>2.34e+00 g/l</moldb-alogps-solubility> </compound>