24375 <common-name>(+)-Zeylenol</common-name> <description nil="true"/> <cas>113532-12-0</cas> <pubchem-id>14283260</pubchem-id> <chemical-formula>C21H20O7</chemical-formula> <weight>384.4</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">2016-05-25T20:56:23Z</created-at> <updated-at type="dateTime">2026-08-21T18:31:58Z</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>OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(O)COC(=O)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C21H20O7</moldb-formula> <moldb-inchi>InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2</moldb-inchi> <moldb-inchikey>AWCUZBLYCWUTRL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">384.3793</moldb-average-mass> <moldb-mono-mass type="decimal">384.120902994</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.5</logp> <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>CHEM023270</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00097015</susdat-id> <iupac>(5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate</iupac> <moldb-polar-surface-area>113.29</moldb-polar-surface-area> <moldb-refractivity>99.99449999999997</moldb-refractivity> <moldb-polarizability>39.03686913744666</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>11.926149465447736</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.472660121285018</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>1.75</moldb-alogps-logp> <moldb-alogps-logs>-3.07</moldb-alogps-logs> <moldb-alogps-solubility>3.25e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzoic acids and derivatives</subklass> <paper-count type="integer">20</paper-count> <sync-id>CED0024375</sync-id> </compound>