7129 <common-name>HOPS, EXTRACT (HUMULUS LUPULUS L.)</common-name> <description nil="true"/> <cas>8060-28-4</cas> <pubchem-id nil="true"/> <chemical-formula>C61H88O8</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">2016-05-19T02:09:11Z</created-at> <updated-at type="dateTime">2016-11-09T01:09:39Z</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]\C1=C2/CC/C/2=C(C)/CC\C([H])=C(C)\C1.CC(C)CC(=C)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=O.CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O</moldb-smiles> <moldb-formula>C61H88O8</moldb-formula> <moldb-inchi>InChI=1S/C26H38O4.C22H32O4.C13H18/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6;1-13(2)8-9-17-19(23)18(16(7)12-15(5)6)21(25)22(26,20(17)24)11-10-14(3)4;1-10-4-3-5-11(2)13-9-8-12(13)7-6-10/h9,11-12,19,28-29H,10,13-15H2,1-8H3;8,10,15,23-24,26H,7,9,11-12H2,1-6H3;4,7H,3,5-6,8-9H2,1-2H3/b;;10-4+,12-7-,13-11-</moldb-inchi> <moldb-inchikey>WOFBPYVSLWNDPQ-QRWYWQJBSA-N</moldb-inchikey> <moldb-average-mass type="decimal">949.367</moldb-average-mass> <moldb-mono-mass type="decimal">948.647919794</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>CHEM006024</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>74.6</moldb-polar-surface-area> <moldb-refractivity>128.60609999999994</moldb-refractivity> <moldb-polarizability>48.71015551204552</moldb-polarizability> <moldb-rotatable-bond-count>16</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>4.625297433500029</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.144215930711305</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>4.34</moldb-alogps-logp> <moldb-alogps-logs>-4.66</moldb-alogps-logs> <moldb-alogps-solubility>9.12e-03 g/l</moldb-alogps-solubility> </compound>