32279 <common-name>Arecatannin B1 3,3'-digallate</common-name> <description nil="true"/> <cas>106533-65-7</cas> <pubchem-id nil="true"/> <chemical-formula>C59H46O26</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">2016-05-26T02:26:53Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:13Z</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>OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(C1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC3=C(C4C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O</moldb-smiles> <moldb-formula>C59H46O26</moldb-formula> <moldb-inchi>InChI=1S/C59H46O26/c60-24-14-32(67)43-42(15-24)82-53(20-2-5-27(62)30(65)8-20)56(84-58(79)22-10-36(71)50(77)37(72)11-22)47(43)45-33(68)17-34(69)46-48(44-35(70)18-41-25(49(44)76)16-40(75)52(81-41)19-1-4-26(61)29(64)7-19)57(85-59(80)23-12-38(73)51(78)39(74)13-23)54(83-55(45)46)21-3-6-28(63)31(66)9-21/h1-15,17-18,40,47-48,52-54,56-57,60-78H,16H2</moldb-inchi> <moldb-inchikey>QCFCSTSCUPJEFV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1170.9809</moldb-average-mass> <moldb-mono-mass type="decimal">1170.227731644</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>CHEM031174</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>464.66000000000014</moldb-polar-surface-area> <moldb-refractivity>290.5456999999998</moldb-refractivity> <moldb-polarizability>110.76968369307765</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>24</moldb-acceptor-count> <moldb-donor-count>19</moldb-donor-count> <moldb-pka-strongest-acidic>7.77068189570089</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-5.487714479969019</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>11</moldb-number-of-rings> <moldb-alogps-logp>4.24</moldb-alogps-logp> <moldb-alogps-logs>-3.49</moldb-alogps-logs> <moldb-alogps-solubility>3.80e-01 g/l</moldb-alogps-solubility> </compound>