31140 <common-name>Cyclopassifloside VII</common-name> <description nil="true"/> <cas>301540-80-7</cas> <pubchem-id nil="true"/> <chemical-formula>C37H62O13</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">2016-05-26T01:36:53Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:00Z</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>CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C37H62O13</moldb-formula> <moldb-inchi>InChI=1S/C37H62O13/c1-18(2)36(48,17-39)12-10-33(5,47)28-19(40)14-32(4)21-7-8-22-34(6,30(46)50-29-27(45)26(44)25(43)20(15-38)49-29)23(41)13-24(42)37(22)16-35(21,37)11-9-31(28,32)3/h18-29,38-45,47-48H,7-17H2,1-6H3</moldb-inchi> <moldb-inchikey>MOYBUGGNPKXCHY-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">714.8804</moldb-average-mass> <moldb-mono-mass type="decimal">714.41904207</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>CHEM030035</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>237.82999999999996</moldb-polar-surface-area> <moldb-refractivity>177.83070000000006</moldb-refractivity> <moldb-polarizability>77.86255159820062</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>12.178556722361039</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.978593239566216</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>0.43</moldb-alogps-logp> <moldb-alogps-logs>-2.93</moldb-alogps-logs> <moldb-alogps-solubility>8.35e-01 g/l</moldb-alogps-solubility> </compound>