35020 <common-name>Bismahanine</common-name> <description nil="true"/> <cas>155519-87-2</cas> <pubchem-id nil="true"/> <chemical-formula>C46H48N2O4</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">2016-05-26T04:31:40Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:01Z</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)=CCCC1(C)OC2=C(C)C=C3C(NC4=CC(O)=C(C=C34)C3=C(O)C=CC4=C3NC3=C5C=CC(C)(CCC=C(C)C)OC5=C(C)C=C43)=C2C=C1</moldb-smiles> <moldb-formula>C46H48N2O4</moldb-formula> <moldb-inchi>InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-40-34(22-28(6)43(30)51-45)32-23-35(38(50)24-36(32)47-40)39-37(49)14-13-29-33-21-27(5)44-31(41(33)48-42(29)39)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3</moldb-inchi> <moldb-inchikey>DUWZYYIUQUHQBX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">692.8843</moldb-average-mass> <moldb-mono-mass type="decimal">692.361408034</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>CHEM033915</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>90.50000000000001</moldb-polar-surface-area> <moldb-refractivity>216.3048000000001</moldb-refractivity> <moldb-polarizability>84.03499996643177</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>8.949341723194026</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.619587325493365</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>8</moldb-number-of-rings> <moldb-alogps-logp>8.10</moldb-alogps-logp> <moldb-alogps-logs>-6.84</moldb-alogps-logs> <moldb-alogps-solubility>1.01e-04 g/l</moldb-alogps-solubility> </compound>