23035 <common-name>Theaflavin</common-name> <description nil="true"/> <cas>4670-05-7</cas> <pubchem-id nil="true"/> <chemical-formula>C29H24O12</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">2016-05-25T18:15:59Z</created-at> <updated-at type="dateTime">2026-04-06T11:58:47Z</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>O[C@@H]1CC2=C(O[C@@H]1C1=CC3=C(C(O)=C1O)C(=O)C(O)=CC(=C3)[C@H]1OC3=C(C[C@H]1O)C(O)=CC(O)=C3)C=C(O)C=C2O</moldb-smiles> <moldb-formula>C29H24O12</moldb-formula> <moldb-inchi>InChI=1S/C29H24O12/c30-12-4-17(32)14-8-20(35)28(40-22(14)6-12)11-1-10-2-16(25(37)27(39)24(10)26(38)19(34)3-11)29-21(36)9-15-18(33)5-13(31)7-23(15)41-29/h1-7,20-21,28-33,35-37,39H,8-9H2,(H,34,38)/t20-,21-,28-,29-/m1/s1</moldb-inchi> <moldb-inchikey>MKTFRRIBCBTOKJ-CRFHJIRQSA-N</moldb-inchikey> <moldb-average-mass type="decimal">564.4937</moldb-average-mass> <moldb-mono-mass type="decimal">564.126776232</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>CHEM021930</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00122617</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>217.59999999999997</moldb-polar-surface-area> <moldb-refractivity>144.26739999999998</moldb-refractivity> <moldb-polarizability>55.145923156806</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>2.8954659526945603</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>7.795905946105743</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>1.87</moldb-alogps-logp> <moldb-alogps-logs>-3.44</moldb-alogps-logs> <moldb-alogps-solubility>2.07e-01 g/l</moldb-alogps-solubility> </compound>