1.02010-04-08 22:13:56 UTC2019-11-26 03:16:42 UTCFDB018801Sanguiin H2An ellagitannin constituent of Sanguisorba officinalis (burnet bloodwort). Sanguiin H2 is found in tea, herbs and spices, and red raspberry.1-O-Galloyl-2,3-(S)-hexahydroxydiphenoyl-4,6-sanguisorboyl-a-D-glucopyranoseSanguiin H-2C48H32O311104.74911104.0927543063-{[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid3-{[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid82200-04-2OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]2O[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H]4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]4[C@@H]2OC3=O)=C1InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)/t21-,38-,40+,41-,48-/m1/s1VQIUUNUVZNWSSC-PVQGVBEGSA-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-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsAcetalsBenzoic acidsBenzoyl derivativesCarboxylic acid estersCarboxylic acidsCatecholsDiarylethersGalloyl estersHexacarboxylic acids and derivativesHydrocarbon derivativesLactonesMonosaccharidesOrganic oxidesOxacyclic compoundsOxanesPhenol ethersPhenoxy compoundsPolyolsPyrogallols and derivativesm-Hydroxybenzoic acid estersp-Hydroxybenzoic acid alkyl esters1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAcetalAromatic heteropolycyclic compoundBenzenetriolBenzenoidBenzoate esterBenzoic acidBenzoic acid or derivativesBenzoylCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterCatecholDiaryl etherDihydroxybenzoic acidEtherGallic acid or derivativesGalloyl esterHexacarboxylic acid or derivativesHydrocarbon derivativeHydrolyzable tanninHydroxybenzoic acidLactoneM-hydroxybenzoic acid esterMonocyclic benzene moietyMonosaccharideOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxaneP-hydroxybenzoic acid alkyl esterP-hydroxybenzoic acid esterPhenolPhenol etherPhenoxy compoundPolyolPyrogallol derivativelogp3.63logs-2.92solubility1.34e+00 g/llogp4.09pka_strongest_acidic3.92pka_strongest_basic-6.2iupac3-{[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acidaverage_mass1104.7491mono_mass1104.092754306smilesOC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]2O[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H]4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]4[C@@H]2OC3=O)=C1formulaC48H32O31inchiInChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)/t21-,38-,40+,41-,48-/m1/s1inchikeyVQIUUNUVZNWSSC-PVQGVBEGSA-Npolar_surface_area531.17refractivity250.36polarizability96.91rotatable_bond_count6acceptor_count25donor_count18physiological_charge-3formal_charge0HMDB39262#<Reference:0x0000555674587da0>Black teaType 1Green teaType 1Herbal teaType 1Herbs and SpicesUnknowngenericRed raspberryType 1specificRubus idaeus32247Red teaType 1TeaType 1specificCamellia sinensis4442topoisomerase-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.