17957 <common-name>Proscillaridin</common-name> <description nil="true"/> <cas>466-06-8</cas> <pubchem-id>222154</pubchem-id> <chemical-formula>C30H42O8</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">2016-05-22T03:45:33Z</created-at> <updated-at type="dateTime">2026-05-14T19:32:01Z</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>DB13307</drugbank-id> <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)[C@]3([H])CCC4=C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C1=COC(=O)C=C1</moldb-smiles> <moldb-formula>C30H42O8</moldb-formula> <moldb-inchi>InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1</moldb-inchi> <moldb-inchikey>MYEJFUXQJGHEQK-ALRJYLEOSA-N</moldb-inchikey> <moldb-average-mass type="decimal">530.658</moldb-average-mass> <moldb-mono-mass type="decimal">530.287968312</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4447658</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>CHEM016852</chemdb-id> <dsstox-id>DTXSID5023532</dsstox-id> <toxcast-id>23532</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00007846</susdat-id> <iupac>5-[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2H-pyran-2-one</iupac> <moldb-polar-surface-area>125.68000000000002</moldb-polar-surface-area> <moldb-refractivity>140.0543</moldb-refractivity> <moldb-polarizability>58.25788771805379</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>12.22389822822514</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>0.2957971495471319</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>2.37</moldb-alogps-logp> <moldb-alogps-logs>-4.09</moldb-alogps-logs> <moldb-alogps-solubility>4.27e-02 g/l</moldb-alogps-solubility> </compound>