27890 <common-name>Lablaboside E</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C66H106O32</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">2016-05-25T23:14:05Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:20Z</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(C)OC(OC3C(O)C(O)C(CO)OC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C66H106O32</moldb-formula> <moldb-inchi>InChI=1S/C66H106O32/c1-24-34(70)38(74)45(81)54(87-24)93-48-26(3)89-56(47(83)44(48)80)96-51-41(77)37(73)30(22-68)91-58(51)98-60(86)66-18-16-61(4,5)20-28(66)27-10-11-32-62(6)14-13-33(63(7,23-69)31(62)12-15-65(32,9)64(27,8)17-19-66)92-59-52(43(79)42(78)49(94-59)53(84)85)97-57-50(40(76)36(72)29(21-67)90-57)95-55-46(82)39(75)35(71)25(2)88-55/h10,24-26,28-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85)</moldb-inchi> <moldb-inchikey>SHUUAUOAWODYLP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1411.5286</moldb-average-mass> <moldb-mono-mass type="decimal">1410.666721296</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>CHEM026785</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>509.04000000000025</moldb-polar-surface-area> <moldb-refractivity>325.13319999999965</moldb-refractivity> <moldb-polarizability>143.79499284546904</moldb-polarizability> <moldb-rotatable-bond-count>17</moldb-rotatable-bond-count> <moldb-acceptor-count>31</moldb-acceptor-count> <moldb-donor-count>18</moldb-donor-count> <moldb-pka-strongest-acidic>3.3178957719010813</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6859093556844895</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>11</moldb-number-of-rings> <moldb-alogps-logp>0.24</moldb-alogps-logp> <moldb-alogps-logs>-2.68</moldb-alogps-logs> <moldb-alogps-solubility>2.96e+00 g/l</moldb-alogps-solubility> </compound>