1.0 2010-04-08 22:13:54 UTC 2019-11-26 03:16:35 UTC FDB018734 Punicacortein C Constituent of Punica granatum (pomegranate). Punicacortein C is found in fruits and pomegranate. Punicacortein C C48H28O30 1084.7179 1084.066539556 (10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^{2,7}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(27),2,4,6,15,17,19,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone (10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^{2,7}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(27),2,4,6,15,17,19,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone 103616-63-3 [H][C@@]1(O)[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@H]1O InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2/t11-,34+,38-,41+,42+/m1/s1 FESAEKUFXJFTFG-AVXRNDHPSA-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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans 7,8-dihydroxycoumarins Carboxylic acid esters Ellagic acids and derivatives Gallic acid and derivatives Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Macrolides and analogues Organic oxides Oxacyclic compounds Polyols Pyranones and derivatives Secondary alcohols Tetracarboxylic acids and derivatives 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 Ellagic_acid Gallic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Isochromane Isocoumarin Lactone Macrolide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Pyran Pyranone Secondary alcohol Tetracarboxylic acid or derivatives logp 3.03 ALOGPS logs -2.45 ALOGPS solubility 3.87e+00 g/l ALOGPS logp 2.96 ChemAxon pka_strongest_acidic 5.12 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^{2,7}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(27),2,4,6,15,17,19,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone ChemAxon average_mass 1084.7179 ChemAxon mono_mass 1084.066539556 ChemAxon smiles [H][C@@]1(O)[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@H]1O ChemAxon formula C48H28O30 ChemAxon inchi InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2/t11-,34+,38-,41+,42+/m1/s1 ChemAxon inchikey FESAEKUFXJFTFG-AVXRNDHPSA-N ChemAxon polar_surface_area 521.94 ChemAxon refractivity 247.53 ChemAxon polarizability 95.2 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 24 ChemAxon donor_count 18 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon HMDB39204 #<Reference:0x000055ce315dc168> Fruits Unknown generic Pomegranate Type 1 specific Punica granatum 22663 95.0 95.0 95.0 mg/100 g 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.