28937 <common-name>Mulberrofuran A</common-name> <description nil="true"/> <cas>68978-04-1</cas> <pubchem-id nil="true"/> <chemical-formula>C25H28O4</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">2016-05-26T00:00:41Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:32Z</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=CC(O)=CC(C2=CC3=C(O2)C=C(O)C=C3)=C1C\C=C(/C)CCC=C(C)C</moldb-smiles> <moldb-formula>C25H28O4</moldb-formula> <moldb-inchi>InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+</moldb-inchi> <moldb-inchikey>MQYYTNPXQXSQGM-CAOOACKPSA-N</moldb-inchikey> <moldb-average-mass type="decimal">392.4874</moldb-average-mass> <moldb-mono-mass type="decimal">392.198759384</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>CHEM027832</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>62.83</moldb-polar-surface-area> <moldb-refractivity>118.3832</moldb-refractivity> <moldb-polarizability>45.16950491192469</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>8.76634353905054</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.066151432481598</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>6.20</moldb-alogps-logp> <moldb-alogps-logs>-4.52</moldb-alogps-logs> <moldb-alogps-solubility>1.18e-02 g/l</moldb-alogps-solubility> </compound>