8719 <common-name>TEA EXTRACT (THEA SINENSIS L.)</common-name> <description nil="true"/> <cas>84650-60-2</cas> <pubchem-id nil="true"/> <chemical-formula>C50H50N4O26</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">2016-05-19T02:28:08Z</created-at> <updated-at type="dateTime">2016-11-09T01:13:38Z</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>CN1C=NC2C1C(=O)N(C)C(=O)N2C.OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1.OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1</moldb-smiles> <moldb-formula>C50H50N4O26</moldb-formula> <moldb-inchi>InChI=1S/C27H24O18.C15H14O6.C8H12N4O2/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10;16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-6,17,21-23,27-38H,7H2;1-5,13,15-20H,6H2;4-6H,1-3H3</moldb-inchi> <moldb-inchikey>NIEGILROZYGXMJ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1122.952</moldb-average-mass> <moldb-mono-mass type="decimal">1122.271327746</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>CHEM007614</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>310.66</moldb-polar-surface-area> <moldb-refractivity>143.2175</moldb-refractivity> <moldb-polarizability>59.46200041177995</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>11</moldb-donor-count> <moldb-pka-strongest-acidic>7.628542426447977</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-5.548902248577655</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>9</moldb-number-of-rings> <moldb-alogps-logp>1.94</moldb-alogps-logp> <moldb-alogps-logs>-2.74</moldb-alogps-logs> <moldb-alogps-solubility>1.16e+00 g/l</moldb-alogps-solubility> </compound>