35637 <common-name>Camelliatannin D</common-name> <description nil="true"/> <cas>148159-87-9</cas> <pubchem-id nil="true"/> <chemical-formula>C83H62O50</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">2016-05-26T04:59:32Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:08Z</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][C@](O)(C1=C(O)C2=C(O[C@@]([H])(C3=CC(O)=C(O)C=C3)[C@@]([H])(O)C2)C=C1O)[C@@]1([H])OC(=O)C2=CC(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@]3([H])C([H])(O)O[C@@]4([H])COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@]4([H])[C@@]3([H])OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)O[C@]1([H])[C@@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@]1([H])O</moldb-smiles> <moldb-formula>C83H62O50</moldb-formula> <moldb-inchi>InChI=1S/C83H62O50/c84-27-2-1-17(3-28(27)85)67-38(95)6-19-40(125-67)14-29(86)49(50(19)97)65(112)71-72(69-39(96)15-123-76(115)20-7-32(89)52(99)59(106)43(20)45-22(78(117)128-69)9-34(91)54(101)61(45)108)132-80(119)24-11-36(93)56(103)63(110)47(24)48-25(81(120)130-71)13-41(58(105)64(48)111)126-68-26(12-37(94)57(104)66(68)113)82(121)133-74-73(131-75(114)18-4-30(87)51(98)31(88)5-18)70-42(127-83(74)122)16-124-77(116)21-8-33(90)53(100)60(107)44(21)46-23(79(118)129-70)10-35(92)55(102)62(46)109/h1-5,7-14,38-39,42,65,67,69-74,83-113,122H,6,15-16H2/t38-,39-,42-,65-,67-,69-,70-,71+,72+,73+,74-,83?/m0/s1</moldb-inchi> <moldb-inchikey>HQDHUGSORVCVJK-GABOMELOSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1859.359</moldb-average-mass> <moldb-mono-mass type="decimal">1858.230882996</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>CHEM034532</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>865.2200000000008</moldb-polar-surface-area> <moldb-refractivity>428.10559999999913</moldb-refractivity> <moldb-polarizability>163.96970577342358</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>41</moldb-acceptor-count> <moldb-donor-count>31</moldb-donor-count> <moldb-pka-strongest-acidic>6.5517143090843435</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-5.910949186430401</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>15</moldb-number-of-rings> <moldb-alogps-logp>3.88</moldb-alogps-logp> <moldb-alogps-logs>-2.83</moldb-alogps-logs> <moldb-alogps-solubility>2.74e+00 g/l</moldb-alogps-solubility> </compound>