28736 <common-name>12,15-cis-Squamostatin A</common-name> <description nil="true"/> <cas>129138-53-0</cas> <pubchem-id nil="true"/> <chemical-formula>C37H66O8</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">2016-05-25T23:52:12Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:29Z</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>CCCCCCC(O)CCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCCCC2=CC(C)OC2=O)O1</moldb-smiles> <moldb-formula>C37H66O8</moldb-formula> <moldb-inchi>InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3</moldb-inchi> <moldb-inchikey>HKIHGTSLUYNNHM-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">638.9151</moldb-average-mass> <moldb-mono-mass type="decimal">638.475769088</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>CHEM027631</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>125.68000000000002</moldb-polar-surface-area> <moldb-refractivity>178.06610000000003</moldb-refractivity> <moldb-polarizability>77.76210802022683</moldb-polarizability> <moldb-rotatable-bond-count>25</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>13.702711579074382</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.2737995827750352</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>5.73</moldb-alogps-logp> <moldb-alogps-logs>-5.54</moldb-alogps-logs> <moldb-alogps-solubility>1.85e-03 g/l</moldb-alogps-solubility> </compound>