30902 <common-name>Mulberrofuran T</common-name> <description nil="true"/> <cas>125882-66-8</cas> <pubchem-id nil="true"/> <chemical-formula>C44H44O9</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">2016-05-26T01:25:43Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:57Z</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)=CCC1=C(O)C=CC2=C1OC(=C2)C1=CC(O)=C(C2C=C(C)CC(C2C(=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C2=C(O)C=C(O)C=C2)C(O)=C1</moldb-smiles> <moldb-formula>C44H44O9</moldb-formula> <moldb-inchi>InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3</moldb-inchi> <moldb-inchikey>XMXZFZDVDCIFKB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">716.8148</moldb-average-mass> <moldb-mono-mass type="decimal">716.298533006</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>CHEM029797</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>171.82</moldb-polar-surface-area> <moldb-refractivity>208.55550000000014</moldb-refractivity> <moldb-polarizability>79.38623143091928</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>7.558655708977364</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.9631911196952165</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>5.95</moldb-alogps-logp> <moldb-alogps-logs>-4.48</moldb-alogps-logs> <moldb-alogps-solubility>2.37e-02 g/l</moldb-alogps-solubility> </compound>