25612 <common-name>Bargustanine</common-name> <description nil="true"/> <cas>169626-12-4</cas> <pubchem-id nil="true"/> <chemical-formula>C29H34N2O7</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">2016-05-25T21:44:47Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:54Z</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>COC1=C(OC2=C3C(C(O)C4=CC(O)=C(O)C=C4)N(C)CCC3=CC(OC)=C2O)C=C2CN(C)CCC2=C1</moldb-smiles> <moldb-formula>C29H34N2O7</moldb-formula> <moldb-inchi>InChI=1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3</moldb-inchi> <moldb-inchikey>AYINLWLMPMZNKE-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">522.5895</moldb-average-mass> <moldb-mono-mass type="decimal">522.236601452</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>CHEM024507</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>115.09000000000002</moldb-polar-surface-area> <moldb-refractivity>145.1178</moldb-refractivity> <moldb-polarizability>55.40279309538265</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>6.3129149502926865</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.322064967586378</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>2.70</moldb-alogps-logp> <moldb-alogps-logs>-3.48</moldb-alogps-logs> <moldb-alogps-solubility>1.73e-01 g/l</moldb-alogps-solubility> </compound>