42156 <common-name>Kinetensin 4-8</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C35H46N10O7</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">2016-05-27T01:10:19Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:23Z</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>N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O</moldb-smiles> <moldb-formula>C35H46N10O7</moldb-formula> <moldb-inchi>InChI=1S/C35H46N10O7/c36-25(8-4-14-40-35(37)38)30(47)43-27(18-23-19-39-20-41-23)33(50)45-15-5-9-29(45)32(49)42-26(16-22-10-12-24(46)13-11-22)31(48)44-28(34(51)52)17-21-6-2-1-3-7-21/h1-3,6-7,10-13,19-20,25-29,46H,4-5,8-9,14-18,36H2,(H,39,41)(H,42,49)(H,43,47)(H,44,48)(H,51,52)(H4,37,38,40)/t25-,26-,27+,28+,29-/m1/s1</moldb-inchi> <moldb-inchikey>CCANVONJZOLPKG-MJXUZWQSSA-N</moldb-inchikey> <moldb-average-mass type="decimal">718.8025</moldb-average-mass> <moldb-mono-mass type="decimal">718.355093876</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>CHEM041051</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>281.74</moldb-polar-surface-area> <moldb-refractivity>199.01669999999987</moldb-refractivity> <moldb-polarizability>73.21637933436256</moldb-polarizability> <moldb-rotatable-bond-count>18</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>3.322796812563832</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>11.856357386019733</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>-1.31</moldb-alogps-logp> <moldb-alogps-logs>-4.30</moldb-alogps-logs> <moldb-alogps-solubility>3.63e-02 g/l</moldb-alogps-solubility> </compound>