1.0 2010-04-08 22:13:54 UTC 2025-11-19 02:14:10 UTC FDB018735 Punicalin Constituent of pomegranate (Punica granatum) peel. Punicalin is found in fruits and pomegranate. 4,6-Gallagylglucose C34H22O22 782.5253 782.060272388 (10S,11R,12R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(31),2(7),3,5,19,21,23,25(34),26,28(33),32(37),38-dodecaene-8,18,30,35-tetrone (10S,11R,12R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(31),2(7),3,5,19,21,23,25(34),26,28(33),32(37),38-dodecaene-8,18,30,35-tetrone 65995-64-4 OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)OC5=C6C(C(=O)OC(C(O)=C3O)=C46)=C(C(O)=C5O)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](O)[C@H]1O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1 IQHIEHIKNWLKFB-OBOTWMKHSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteropolycyclic compounds 1,2-diols 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans 7,8-dihydroxycoumarins Carboxylic acid esters Dicarboxylic acids and derivatives Ellagic acids and derivatives Gallic acid and derivatives Hemiacetals Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Pyranones and derivatives Secondary alcohols 1,2-diol 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-benzopyran 7,8-dihydroxycoumarin Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carboxylic acid derivative Carboxylic acid ester Coumarin Dicarboxylic acid or derivatives Ellagic_acid Gallic acid or derivatives Hemiacetal Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Pyranone Secondary alcohol logp 2.09 ALOGPS logs -2.26 ALOGPS solubility 4.32e+00 g/l ALOGPS logp 1.5 ChemAxon pka_strongest_acidic 5.12 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (10S,11R,12R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(31),2(7),3,5,19,21,23,25(34),26,28(33),32(37),38-dodecaene-8,18,30,35-tetrone ChemAxon average_mass 782.5253 ChemAxon mono_mass 782.060272388 ChemAxon smiles OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)OC5=C6C(C(=O)OC(C(O)=C3O)=C46)=C(C(O)=C5O)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](O)[C@H]1O ChemAxon formula C34H22O22 ChemAxon inchi InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1 ChemAxon inchikey IQHIEHIKNWLKFB-OBOTWMKHSA-N ChemAxon polar_surface_area 377.42 ChemAxon refractivity 176.22 ChemAxon polarizability 69.3 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 18 ChemAxon donor_count 13 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1298428 Specdb::MsMs 1298429 Specdb::MsMs 1298430 Specdb::MsMs 1413040 Specdb::MsMs 1413041 Specdb::MsMs 1413042 HMDB39205 #<Reference:0x000055ce2d05b440> #<Reference:0x000055ce2d05b288> Fruits Unknown generic Pomegranate Type 1 specific Punica granatum 22663 55.0 55.0 55.0 mg/100 g Anti-AIDS 96 A substance that destroys or inhibits replication of viruses. Hepatoprotective 981 Any compound that is able to prevent damage to the liver. Hepatotoxic 984 A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals. HIV-reverse-transcriptase inhibitor 994 A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. Topoisomerase-II inhibitor 1366 A topoisomerase inhibitor that inhibits DNA topoisomerase (ATP-hydrolysing), EC 5.99.1.3 (topoisomerase II), which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands. Toxic 1371 A role played by the molecular entity or part thereof which causes the development of a pathological process.