1.02010-04-08 22:13:54 UTC2019-11-26 03:16:35 UTCFDB018735PunicalinConstituent of pomegranate (Punica granatum) peel. Punicalin is found in fruits and pomegranate.4,6-GallagylglucoseC34H22O22782.5253782.060272388(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-tetrone65995-64-4OC1O[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]1OInChI=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/s1IQHIEHIKNWLKFB-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 tanninsOrganic compoundsPhenylpropanoids and polyketidesTanninsHydrolyzable tanninsAromatic heteropolycyclic compounds1,2-diols1-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids2-benzopyrans7,8-dihydroxycoumarinsCarboxylic acid estersDicarboxylic acids and derivativesEllagic acids and derivativesGallic acid and derivativesHemiacetalsHeteroaromatic compoundsHydrocarbon derivativesIsocoumarins and derivativesLactonesMonosaccharidesOrganic oxidesOxacyclic compoundsOxanesPyranones and derivativesSecondary alcohols1,2-diol1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid2-benzopyran7,8-dihydroxycoumarinAlcoholAromatic heteropolycyclic compoundBenzenoidBenzopyranCarboxylic acid derivativeCarboxylic acid esterCoumarinDicarboxylic acid or derivativesEllagic_acidGallic acid or derivativesHemiacetalHeteroaromatic compoundHydrocarbon derivativeHydrolyzable tanninIsocoumarinLactoneMonosaccharideOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePolyolPyranPyranoneSecondary alcohollogp2.09logs-2.26solubility4.32e+00 g/llogp1.5pka_strongest_acidic5.12pka_strongest_basic-4.8iupac(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-tetroneaverage_mass782.5253mono_mass782.060272388smilesOC1O[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]1OformulaC34H22O22inchiInChI=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/s1inchikeyIQHIEHIKNWLKFB-OBOTWMKHSA-Npolar_surface_area377.42refractivity176.22polarizability69.3rotatable_bond_count0acceptor_count18donor_count13physiological_charge-2formal_charge0Specdb::MsMs1298428Specdb::MsMs1298429Specdb::MsMs1298430Specdb::MsMs1413040Specdb::MsMs1413041Specdb::MsMs1413042HMDB39205#<Reference:0x0000555673765c90>#<Reference:0x0000555673765948>FruitsUnknowngenericPomegranateType 1specificPunica granatum2266355.055.055.0mg/100 ganti AIDS96A substance that destroys or inhibits replication of viruses.hepatoprotective981Any compound that is able to prevent damage to the liver.hepatotoxic984A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals.HIV-reverse-transcriptase inhibitor994A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.pesticide1210Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.topoisomerase-II inhibitor1366A 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.toxic1371A role played by the molecular entity or part thereof which causes the development of a pathological process.