23783 <common-name>Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester</common-name> <description nil="true"/> <cas>287386-82-7</cas> <pubchem-id nil="true"/> <chemical-formula>C73H114O37</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">2016-05-25T18:46:50Z</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(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C73H114O37</moldb-formula> <moldb-inchi>InChI=1S/C73H114O37/c1-25-38(79)42(83)47(88)61(97-25)105-54-51(92)55(59(93)94)106-66(57(54)108-64-49(90)44(85)41(82)33(22-74)102-64)103-37-15-16-69(8)34(70(37,9)24-75)14-17-71(10)35(69)13-12-30-31-20-68(6,7)18-19-73(31,36(78)21-72(30,71)11)67(95)110-65-58(56(53(28(4)100-65)101-29(5)76)107-62-48(89)43(84)39(80)26(2)98-62)109-63-50(91)45(86)52(27(3)99-63)104-60-46(87)40(81)32(77)23-96-60/h12,24-28,31-58,60-66,74,77-92H,13-23H2,1-11H3,(H,93,94)</moldb-inchi> <moldb-inchikey>AOFARUOREYHOHG-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1583.6641</moldb-average-mass> <moldb-mono-mass type="decimal">1582.703894662</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>CHEM022678</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>570.8700000000001</moldb-polar-surface-area> <moldb-refractivity>359.72439999999983</moldb-refractivity> <moldb-polarizability>159.76752513399305</moldb-polarizability> <moldb-rotatable-bond-count>20</moldb-rotatable-bond-count> <moldb-acceptor-count>35</moldb-acceptor-count> <moldb-donor-count>18</moldb-donor-count> <moldb-pka-strongest-acidic>3.319888317927252</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.7391452276049515</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>12</moldb-number-of-rings> <moldb-alogps-logp>0.43</moldb-alogps-logp> <moldb-alogps-logs>-2.74</moldb-alogps-logs> <moldb-alogps-solubility>2.86e+00 g/l</moldb-alogps-solubility> </compound>