1.0 2010-04-08 22:07:18 UTC 2019-11-26 03:01:17 UTC FDB006774 Corilagin Corilagin is a gallotannin. It can be found in Alchornea glandulosa. [Wikipedia] (b-1-O-Galloyl-3,6-(R)-hexahydroxydiphenoyl-D-glucose) (beta-1-O-Galloyl-3,6-(R)-hexahydroxydiphenoyl-D-glucose) (β-1-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-D-glucose) 1-O-Galloyl-3,6-hexahydroxydiphenate-b-D-glucopyranose 1-O-Galloyl-3,6-hexahydroxydiphenate-beta-D-glucopyranose 1-O-Galloyl-3,6-hexahydroxydiphenate-β-D-glucopyranose 1-O-Galloyl-3,6-hexahydroxydiphenic acid-b-D-glucopyranose 1-O-galloyl-3,6-hexahydroxydiphenic acid-beta-D-glucopyranose 1-O-Galloyl-3,6-hexahydroxydiphenic acid-β-D-glucopyranose 1,3,6-Trigalloyl glucose C27H22O18 634.4528 634.0806139 (1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate (1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate 23094-69-1 O[C@@H]1[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2 InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1 TUSDEZXZIZRFGC-XIGLUPEJSA-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 Acetals Benzoyl derivatives Carboxylic acid esters Galloyl esters Hydrocarbon derivatives Lactones Macrolides and analogues Monosaccharides Organic oxides Oxacyclic compounds Oxanes 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 Acetal Alcohol Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydrolyzable tannin Lactone M-hydroxybenzoic acid ester Macrolide Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Pyrogallol derivative Secondary alcohol Tricarboxylic acid or derivatives Ellagitannins ellagitannin gallate ester logp 1.69 ALOGPS logs -2.34 ALOGPS solubility 2.90e+00 g/l ALOGPS logp 1.1 ChemAxon pka_strongest_acidic 7.41 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac (1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 634.4528 ChemAxon mono_mass 634.0806139 ChemAxon smiles O[C@@H]1[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2 ChemAxon formula C27H22O18 ChemAxon inchi InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1 ChemAxon inchikey TUSDEZXZIZRFGC-XIGLUPEJSA-N ChemAxon polar_surface_area 310.66 ChemAxon refractivity 142.3 ChemAxon polarizability 55.34 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 72927 Specdb::MsMs 72928 Specdb::MsMs 72929 Specdb::MsMs 131982 Specdb::MsMs 131983 Specdb::MsMs 131984 Specdb::MsMs 2724740 Specdb::MsMs 2724741 Specdb::MsMs 2724742 Specdb::MsMs 2957157 Specdb::MsMs 2957158 Specdb::MsMs 2957159 Specdb::CMs 24465 Specdb::CMs 589701 Specdb::CMs 589702 Specdb::CMs 589703 Specdb::CMs 589704 Specdb::CMs 589705 Specdb::CMs 589706 Specdb::CMs 589707 Specdb::CMs 589708 Specdb::CMs 589709 Specdb::CMs 589710 Specdb::CMs 589711 Specdb::CMs 589712 Specdb::CMs 589713 Specdb::CMs 589714 Specdb::CMs 589715 Specdb::CMs 589716 Specdb::CMs 589717 Specdb::CMs 589718 Specdb::CMs 589719 Specdb::CMs 589720 Specdb::CMs 589721 Specdb::CMs 589722 Specdb::CMs 589723 Specdb::CMs 589724 HMDB31457 3884 #<Reference:0x000055ce31967788> #<Reference:0x000055ce319675d0> Pomegranate Type 1 specific Punica granatum 22663 Angiotensin converting enzyme inhibitor 18 An EC 3.4.15.* (peptidyl-dipeptidase) inhibitor that interferes with the action of peptidyl-dipeptidase A (EC 3.4.15.1). Anti hepatotoxic 328 Any compound that is able to prevent damage to the liver. Anti lipolytic 406 Anti peroxidant 519 Anti radicular 572 Anti-allergic 103 A drug used to treat allergic reactions. Anti-asthmatic 134 A drug used to treat asthma. Anti-inflammatory 370 A substance that reduces or suppresses inflammation. Anti-mutagenic 451 Anti-oxidant 502 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. Topoisomerase-I inhibitor 1368 A topoisomerase inhibitor that inhibits the bacterial enzymes of the DNA topoisomerases, Type I class (EC 5.99.1.2) that catalyze ATP-independent breakage of one of the two strands of DNA, passage of the unbroken strand through the break, and rejoining of the broken strand. These bacterial enzymes reduce the topological stress in the DNA structure by relaxing negatively, but not positively, supercoiled DNA. 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. Xanthine oxidase inhibitor 1431 An EC 1.17.3.* (oxidoreductase acting on CH or CH2 with oxygen as acceptor) inhibitor that interferes with the action of xanthine oxidase (EC 1.17.3.2).