31768 <common-name>Glycinoeclepin A</common-name> <description nil="true"/> <cas>83216-10-8</cas> <pubchem-id nil="true"/> <chemical-formula>C25H34O7</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">2016-05-26T02:04:00Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:07Z</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>C[C@H](CC(O)=O)[C@]1(C)CC=C2C(C(O)=O)=C(C[C@]34CC[C@H](O3)C(C)(C)C4=O)C[C@@H](O)[C@@]12C</moldb-smiles> <moldb-formula>C25H34O7</moldb-formula> <moldb-inchi>InChI=1S/C25H34O7/c1-13(10-18(27)28)23(4)8-6-15-19(20(29)30)14(11-16(26)24(15,23)5)12-25-9-7-17(32-25)22(2,3)21(25)31/h6,13,16-17,26H,7-12H2,1-5H3,(H,27,28)(H,29,30)/t13-,16-,17+,23+,24+,25+/m1/s1</moldb-inchi> <moldb-inchikey>XOLYVYHBERHQBZ-FMNVCWJRSA-N</moldb-inchikey> <moldb-average-mass type="decimal">446.5333</moldb-average-mass> <moldb-mono-mass type="decimal">446.230453442</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>CHEM030663</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>121.13000000000002</moldb-polar-surface-area> <moldb-refractivity>117.23369999999997</moldb-refractivity> <moldb-polarizability>47.47517423745387</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>4.094203356986784</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.3565655176447099</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>2.81</moldb-alogps-logp> <moldb-alogps-logs>-4.23</moldb-alogps-logs> <moldb-alogps-solubility>2.63e-02 g/l</moldb-alogps-solubility> </compound>