28280 <common-name>Aquifoliunine EII</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C34H43NO16</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">2016-05-25T23:32:59Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:24Z</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>CC1C(C)C(=O)OC2C(O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O</moldb-smiles> <moldb-formula>C34H43NO16</moldb-formula> <moldb-inchi>InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3</moldb-inchi> <moldb-inchikey>SHDBRMQJPSDFRT-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">721.7023</moldb-average-mass> <moldb-mono-mass type="decimal">721.258184333</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>CHEM027175</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>240.60999999999987</moldb-polar-surface-area> <moldb-refractivity>164.49360000000004</moldb-refractivity> <moldb-polarizability>70.19839333304903</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>11</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>12.532766364345154</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.61183540810487</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>1.34</moldb-alogps-logp> <moldb-alogps-logs>-3.05</moldb-alogps-logs> <moldb-alogps-solubility>6.47e-01 g/l</moldb-alogps-solubility> </compound>