32001 <common-name>Punicalagin</common-name> <description nil="true"/> <cas>65995-63-3</cas> <pubchem-id nil="true"/> <chemical-formula>C48H28O30</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">2016-05-26T02:14:51Z</created-at> <updated-at type="dateTime">2026-04-06T14:05:05Z</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>OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C4C(=O)OC5=C(O)C(O)=C(C6=C5C4=C(OC6=O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12</moldb-smiles> <moldb-formula>C48H28O30</moldb-formula> <moldb-inchi>InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2</moldb-inchi> <moldb-inchikey>ZJVUMAFASBFUBG-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1084.7179</moldb-average-mass> <moldb-mono-mass type="decimal">1084.066539556</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>CHEM030896</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00127223</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>518.7800000000002</moldb-polar-surface-area> <moldb-refractivity>248.24660000000003</moldb-refractivity> <moldb-polarizability>94.95836910388826</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>24</moldb-acceptor-count> <moldb-donor-count>17</moldb-donor-count> <moldb-pka-strongest-acidic>5.118596608894289</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.35233857821211</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>10</moldb-number-of-rings> <moldb-alogps-logp>3.28</moldb-alogps-logp> <moldb-alogps-logs>-2.76</moldb-alogps-logs> <moldb-alogps-solubility>1.90e+00 g/l</moldb-alogps-solubility> </compound>