36582 <common-name>Sennidin B</common-name> <description nil="true"/> <cas>517-44-2</cas> <pubchem-id nil="true"/> <chemical-formula>C30H18O10</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">2016-05-26T05:47:59Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:19Z</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@@]1(C2C3=C(C(O)=CC=C3)C(=O)C3=C2C=C(C=C3O)C(O)=O)C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O</moldb-smiles> <moldb-formula>C30H18O10</moldb-formula> <moldb-inchi>InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22?/m1/s1</moldb-inchi> <moldb-inchikey>JPMRHWLJLNKRTJ-ZMFCMNQTSA-N</moldb-inchikey> <moldb-average-mass type="decimal">538.4579</moldb-average-mass> <moldb-mono-mass type="decimal">538.089996796</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>CHEM035477</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>189.66</moldb-polar-surface-area> <moldb-refractivity>141.15439999999998</moldb-refractivity> <moldb-polarizability>50.646031057398446</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>6</moldb-donor-count> <moldb-pka-strongest-acidic>3.2268358704583053</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.417336350938641</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>3.63</moldb-alogps-logp> <moldb-alogps-logs>-4.59</moldb-alogps-logs> <moldb-alogps-solubility>1.38e-02 g/l</moldb-alogps-solubility> </compound>