44063 <common-name>meproscillarin</common-name> <description nil="true"/> <cas>33396-37-1</cas> <pubchem-id>36455</pubchem-id> <chemical-formula>C31H44O8</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">2016-06-03T10:27:39Z</created-at> <updated-at type="dateTime">2026-03-26T22:42:37Z</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>[H][C@@]1(CC[C@]2(O)C3([H])CCC4=C[C@]([H])(CC[C@]4(C)C3([H])CC[C@]12C)O[C@@]1([H])OC([H])(C)[C@]([H])(OC)C([H])(O)C1([H])O)C1=COC(=O)C=C1</moldb-smiles> <moldb-formula>C31H44O8</moldb-formula> <moldb-inchi>InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3/t17?,20-,21+,22?,23?,25?,26?,27-,28+,29-,30+,31-/m0/s1</moldb-inchi> <moldb-inchikey>RKWPZPDLTYBKCL-IEEWMSQCSA-N</moldb-inchikey> <moldb-average-mass type="decimal">544.685</moldb-average-mass> <moldb-mono-mass type="decimal">544.303618377</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>33504</chemspider-id> <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>CHEM042958</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>Oberacher 2011</stoff-ident-origin> <stoff-ident-id>SI00001660</stoff-ident-id> <susdat-id>NS00004704</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>114.68000000000002</moldb-polar-surface-area> <moldb-refractivity>144.80550000000002</moldb-refractivity> <moldb-polarizability>60.691234422700035</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>12.277880697158556</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>0.2958123651729755</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>2.85</moldb-alogps-logp> <moldb-alogps-logs>-4.62</moldb-alogps-logs> <moldb-alogps-solubility>1.30e-02 g/l</moldb-alogps-solubility> </compound>