32281 <common-name>Cinnamtannin D2</common-name> <description nil="true"/> <cas>97233-47-1</cas> <pubchem-id nil="true"/> <chemical-formula>C60H48O24</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">2016-05-26T02:26:58Z</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>O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C5[C@@H]6[C@@H](O)[C@](OC5=CC(O)=C34)(OC3=C([C@@H]4[C@@H](O)[C@H](OC5=CC(O)=CC(O)=C45)C4=CC=C(O)C(O)=C4)C(O)=CC(O)=C63)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1</moldb-smiles> <moldb-formula>C60H48O24</moldb-formula> <moldb-inchi>InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48+,49-,50+,51+,52+,53+,54+,55+,59+,60+/m0/s1</moldb-inchi> <moldb-inchikey>QRQAODSINXAOBF-BITWWPEZSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1153.0087</moldb-average-mass> <moldb-mono-mass type="decimal">1152.253552464</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>CHEM031176</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>430.5200000000001</moldb-polar-surface-area> <moldb-refractivity>289.2129</moldb-refractivity> <moldb-polarizability>115.04927919668572</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>24</moldb-acceptor-count> <moldb-donor-count>19</moldb-donor-count> <moldb-pka-strongest-acidic>8.597234609941756</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-5.198094089351533</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>13</moldb-number-of-rings> <moldb-alogps-logp>4.18</moldb-alogps-logp> <moldb-alogps-logs>-3.45</moldb-alogps-logs> <moldb-alogps-solubility>4.06e-01 g/l</moldb-alogps-solubility> </compound>