1.0 2010-04-08 22:13:54 UTC 2025-11-19 02:13:59 UTC FDB018729 Punicacortein B Isolated from bark of Punica granatum (pomegranate). Punicacortein B is found in fruits and pomegranate. Punicacortein B C27H22O18 634.4528 634.0806139 (2R,3R)-3-[(14S,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]-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate (2R,3R)-3-[(14S,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]-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate 103488-36-4 [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](O)[C@H](O)COC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1 JYPJJOONMBTTAR-MEZSAOBOSA-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans Benzoyl derivatives Carboxylic acid esters Galloyl esters Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives Secondary alcohols Tricarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-benzopyran Alcohol Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydrolyzable tannin Isochromane Lactone M-hydroxybenzoic acid ester Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Pyrogallol derivative Secondary alcohol Tricarboxylic acid or derivatives logp 1.47 ALOGPS logs -2.23 ALOGPS solubility 3.75e+00 g/l ALOGPS logp 0.11 ChemAxon pka_strongest_acidic 7.37 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac (2R,3R)-3-[(14S,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]-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 634.4528 ChemAxon mono_mass 634.0806139 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](O)[C@H](O)COC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C27H22O18 ChemAxon inchi InChI=1S/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1 ChemAxon inchikey JYPJJOONMBTTAR-MEZSAOBOSA-N ChemAxon polar_surface_area 321.66 ChemAxon refractivity 143 ChemAxon polarizability 56.59 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 15 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB39201 #<Reference:0x000055ce32038b70> Fruits Unknown generic Pomegranate Type 1 specific Punica granatum 22663 3.0 3.0 3.0 mg/100 g