25163 <common-name>Theasaponin A3</common-name> <description nil="true"/> <cas>878049-12-8</cas> <pubchem-id nil="true"/> <chemical-formula>C61H94O28</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">2016-05-25T21:28:18Z</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>OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C)[C@]6(CO)[C@H](OC(=O)C)C[C@@]54C)[C@]3(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</moldb-smiles> <moldb-formula>C61H94O28</moldb-formula> <moldb-inchi>InChI=1S/C61H94O28/c1-11-25(2)51(78)89-48-49(82-27(4)66)61(24-64)29(18-56(48,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-47(88-53-42(74)40(72)39(71)32(20-62)83-53)44(43(75)45(86-55)50(76)77)85-54-46(38(70)31(68)22-80-54)87-52-41(73)37(69)30(67)21-79-52/h11-12,29-49,52-55,62-64,67-75H,13-24H2,1-10H3,(H,76,77)/b25-11-/t29-,30+,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46?,47+,48-,49-,52-,53-,54-,55?,57-,58-,59+,60+,61-/m0/s1</moldb-inchi> <moldb-inchikey>YFRAVWSJUOHVQT-PKLVKLGCSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1275.3823</moldb-average-mass> <moldb-mono-mass type="decimal">1274.593162424</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>CHEM024058</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>432.80000000000007</moldb-polar-surface-area> <moldb-refractivity>299.4236000000001</moldb-refractivity> <moldb-polarizability>131.70786208739307</moldb-polarizability> <moldb-rotatable-bond-count>19</moldb-rotatable-bond-count> <moldb-acceptor-count>25</moldb-acceptor-count> <moldb-donor-count>13</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>1.07</moldb-alogps-logp> <moldb-alogps-logs>-3.27</moldb-alogps-logs> <moldb-alogps-solubility>6.91e-01 g/l</moldb-alogps-solubility> </compound>