24599 <common-name>Isoelemicin</common-name> <description nil="true"/> <cas>5273-85-8</cas> <pubchem-id>5318557</pubchem-id> <chemical-formula>C12H16O3</chemical-formula> <weight>208.25</weight> <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">2016-05-25T21:05:52Z</created-at> <updated-at type="dateTime">2026-04-17T17:32:56Z</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(\C=C\C)=CC(OC)=C1OC</moldb-smiles> <moldb-formula>C12H16O3</moldb-formula> <moldb-inchi>InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+</moldb-inchi> <moldb-inchikey>RRXOQHQFJOQLQR-AATRIKPKSA-N</moldb-inchikey> <moldb-average-mass type="decimal">208.2536</moldb-average-mass> <moldb-mono-mass type="decimal">208.109944378</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>71266</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>CHEM023494</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00067918</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>27.69</moldb-polar-surface-area> <moldb-refractivity>60.80740000000001</moldb-refractivity> <moldb-polarizability>23.27683400840013</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-4.446007983640891</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>3.32</moldb-alogps-logp> <moldb-alogps-logs>-2.76</moldb-alogps-logs> <moldb-alogps-solubility>3.61e-01 g/l</moldb-alogps-solubility> </compound>