30401 <common-name>Asitrilobin D</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C37H68O7</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">2016-05-26T01:04:26Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:51Z</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>CCCCCCCCCCC(O)C1CCC(O1)C(O)CC(O)CCCCCCC(O)CCCCCCCC1=CC(C)OC1=O</moldb-smiles> <moldb-formula>C37H68O7</moldb-formula> <moldb-inchi>InChI=1S/C37H68O7/c1-3-4-5-6-7-8-12-19-24-33(40)35-25-26-36(44-35)34(41)28-32(39)23-18-14-13-17-22-31(38)21-16-11-9-10-15-20-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3</moldb-inchi> <moldb-inchikey>IFULYTAZAAQCHW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">624.9316</moldb-average-mass> <moldb-mono-mass type="decimal">624.49650453</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>CHEM029296</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>116.45000000000002</moldb-polar-surface-area> <moldb-refractivity>178.50160000000002</moldb-refractivity> <moldb-polarizability>79.01970577364258</moldb-polarizability> <moldb-rotatable-bond-count>28</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>13.812546844145977</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.2743089177357492</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>6.83</moldb-alogps-logp> <moldb-alogps-logs>-5.72</moldb-alogps-logs> <moldb-alogps-solubility>1.19e-03 g/l</moldb-alogps-solubility> </compound>