23784 <common-name>Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester</common-name> <description nil="true"/> <cas>287386-83-8</cas> <pubchem-id nil="true"/> <chemical-formula>C72H112O37</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">2016-05-25T18:46:53Z</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(C)=O)C(C)OC(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)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C72H112O37</moldb-formula> <moldb-inchi>InChI=1S/C72H112O37/c1-25-38(79)42(83)47(88)61(97-25)106-55-52(100-28(4)75)27(3)99-64(57(55)108-62-49(90)44(85)51(26(2)98-62)103-59-45(86)39(80)31(76)22-95-59)109-66(94)72-18-17-67(5,6)19-30(72)29-11-12-35-68(7)15-14-37(69(8,24-74)34(68)13-16-70(35,9)71(29,10)20-36(72)78)102-65-56(107-63-48(89)43(84)41(82)33(21-73)101-63)53(50(91)54(105-65)58(92)93)104-60-46(87)40(81)32(77)23-96-60/h11,24-27,30-57,59-65,73,76-91H,12-23H2,1-10H3,(H,92,93)</moldb-inchi> <moldb-inchikey>GQXBCSUNTDVPNP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1569.6375</moldb-average-mass> <moldb-mono-mass type="decimal">1568.688244598</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>CHEM022679</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>355.30559999999986</moldb-refractivity> <moldb-polarizability>157.5390620510883</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>3.2818261816048437</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.739145097769568</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>12</moldb-number-of-rings> <moldb-alogps-logp>0.26</moldb-alogps-logp> <moldb-alogps-logs>-2.66</moldb-alogps-logs> <moldb-alogps-solubility>3.45e+00 g/l</moldb-alogps-solubility> </compound>