17171 <common-name>Seneciphylline</common-name> <description nil="true"/> <cas>480-81-9</cas> <pubchem-id>5281750</pubchem-id> <chemical-formula>C18H23NO5</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">2016-05-20T16:13:09Z</created-at> <updated-at type="dateTime">2026-04-04T02:01:41Z</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(C)=C1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]</moldb-smiles> <moldb-formula>C18H23NO5</moldb-formula> <moldb-inchi>InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1</moldb-inchi> <moldb-inchikey>FCEVNJIUIMLVML-QPSVUOIXSA-N</moldb-inchikey> <moldb-average-mass type="decimal">333.384</moldb-average-mass> <moldb-mono-mass type="decimal">333.157622845</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>9781</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>CHEM016066</chemdb-id> <dsstox-id>DTXSID8026016</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00031761</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>76.07000000000001</moldb-polar-surface-area> <moldb-refractivity>89.10709999999999</moldb-refractivity> <moldb-polarizability>34.39144855798013</moldb-polarizability> <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>12.037834525375127</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>7.136065743580889</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>1.45</moldb-alogps-logp> <moldb-alogps-logs>-1.90</moldb-alogps-logs> <moldb-alogps-solubility>4.22e+00 g/l</moldb-alogps-solubility> </compound>