31512 <common-name>ent-7-Oxo-8(14),15-pimaradien-19-oic acid</common-name> <description nil="true"/> <cas>23807-90-1</cas> <pubchem-id nil="true"/> <chemical-formula>C20H28O3</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">2016-05-26T01:52:26Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:04Z</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>CC1(CCC2C(=C1)C(=O)CC1C2(C)CCCC1(C)C(O)=O)C=C</moldb-smiles> <moldb-formula>C20H28O3</moldb-formula> <moldb-inchi>InChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14,16H,1,6-11H2,2-4H3,(H,22,23)</moldb-inchi> <moldb-inchikey>TWQIAJPCUCIDQX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">316.4345</moldb-average-mass> <moldb-mono-mass type="decimal">316.203844762</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM030407</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>54.370000000000005</moldb-polar-surface-area> <moldb-refractivity>91.02799999999995</moldb-refractivity> <moldb-polarizability>35.8466029989675</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>4.58404629206606</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-5.252285305036027</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>4.13</moldb-alogps-logp> <moldb-alogps-logs>-5.14</moldb-alogps-logs> <moldb-alogps-solubility>2.30e-03 g/l</moldb-alogps-solubility> </compound>