1.0 2016-05-26 02:14:51 UTC 2026-04-06 14:05:05 UTC Punicalagin SmallMolecule Punicalagin belongs to the hydrolyzable tannins, a subclass of tannins within the organic compounds. It is further classified under the superclass of phenylpropanoids and polyketides and has the chemical formula C48H28O30. With an average molecular weight of 1,085 g/mol, Punicalagin is a heavy molecule. C48H28O30 1084.7179 1084.066539556 3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-yl}-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde 3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-yl}-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde 65995-63-3 OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C4C(=O)OC5=C(O)C(O)=C(C6=C5C4=C(OC6=O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2 ZJVUMAFASBFUBG-UHFFFAOYSA-N Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Hydrolyzable tannins 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans 7,8-dihydroxycoumarins Aldehydes 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 Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-benzopyran 7,8-dihydroxycoumarin Alcohol Aldehyde Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Coumarin Ellagic_acid Gallic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone Macrolide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Pyran Pyranone Secondary alcohol Tetracarboxylic acid or derivatives Vinylogous acid Aromatic heteropolycyclic compounds Detected and Not Quantified logp 3.28 ALOGPS logs -2.76 ALOGPS solubility 1.90e+00 g/l ALOGPS logp 3.96 ChemAxon pka_strongest_acidic 5.12 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-yl}-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde ChemAxon average_mass 1084.7179 ChemAxon mono_mass 1084.066539556 ChemAxon smiles OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C4C(=O)OC5=C(O)C(O)=C(C6=C5C4=C(OC6=O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 ChemAxon formula C48H28O30 ChemAxon inchi InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2 ChemAxon inchikey ZJVUMAFASBFUBG-UHFFFAOYSA-N ChemAxon polar_surface_area 518.78 ChemAxon refractivity 248.25 ChemAxon polarizability 94.96 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 24 ChemAxon donor_count 17 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7227253528> 16129719