23793 <common-name>Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester</common-name> <description nil="true"/> <cas>299184-69-3</cas> <pubchem-id nil="true"/> <chemical-formula>C80H124O44</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">2016-05-25T18:47:22Z</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(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O</moldb-smiles> <moldb-formula>C80H124O44</moldb-formula> <moldb-inchi>InChI=1S/C80H124O44/c1-27-57(117-66-50(97)42(89)33(86)23-108-66)60(119-68-52(99)47(94)44(91)35(21-81)113-68)56(103)71(110-27)123-64-62(121-70-54(101)49(96)46(93)37(115-70)25-107-29(3)84)58(112-30(4)85)28(2)111-72(64)124-74(106)80-18-17-75(5,6)19-32(80)31-11-12-39-76(7)15-14-41(77(8,26-83)38(76)13-16-78(39,9)79(31,10)20-40(80)88)116-73-63(122-69-53(100)48(95)45(92)36(22-82)114-69)59(55(102)61(120-73)65(104)105)118-67-51(98)43(90)34(87)24-109-67/h11,26-28,32-64,66-73,81-82,86-103H,12-25H2,1-10H3,(H,104,105)</moldb-inchi> <moldb-inchikey>IPTFGTAXXVOSDM-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1789.8142</moldb-average-mass> <moldb-mono-mass type="decimal">1788.746547336</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>CHEM022688</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>676.3200000000004</moldb-polar-surface-area> <moldb-refractivity>398.41409999999956</moldb-refractivity> <moldb-polarizability>178.24933832495017</moldb-polarizability> <moldb-rotatable-bond-count>26</moldb-rotatable-bond-count> <moldb-acceptor-count>41</moldb-acceptor-count> <moldb-donor-count>21</moldb-donor-count> <moldb-pka-strongest-acidic>3.2818261813571876</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.947061848387688</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>13</moldb-number-of-rings> <moldb-alogps-logp>0.09</moldb-alogps-logp> <moldb-alogps-logs>-2.38</moldb-alogps-logs> <moldb-alogps-solubility>7.44e+00 g/l</moldb-alogps-solubility> </compound>