1.0 2010-04-08 22:12:35 UTC 2018-05-29 01:27:45 UTC FDB016685 Prunin 6''-gallate Isolated from Acacia farnesiana (sweet acacia) 6''-O-Galloylprunin Prunin 6''-gallate Prunin 6''-O-gallate C28H26O14 586.4976 586.13225554 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate 54835-98-2 OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C1O InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2 UNTKZTADYPALEE-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Aryl alkyl ketones Benzoyl derivatives Carboxylic acid esters Chromones Flavanones Galloyl esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyrogallols and derivatives Secondary alcohols Vinylogous acids m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Chromane Chromone Ether Flavan Flavanone Flavonoid-7-o-glycoside Gallic acid or derivatives Galloyl ester Glycosyl compound Hydrocarbon derivative Hydroxyflavonoid Ketone M-hydroxybenzoic acid ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenolic glycoside Polyol Pyrogallol derivative Secondary alcohol Vinylogous acid logp 1.66 ALOGPS logs -3.19 ALOGPS solubility 3.82e-01 g/l ALOGPS melting_point Mp 203-206° logp 2.15 ChemAxon pka_strongest_acidic 8.08 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 586.4976 ChemAxon mono_mass 586.13225554 ChemAxon smiles OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C1O ChemAxon formula C28H26O14 ChemAxon inchi InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2 ChemAxon inchikey UNTKZTADYPALEE-UHFFFAOYSA-N ChemAxon polar_surface_area 232.9 ChemAxon refractivity 139.2 ChemAxon polarizability 55.93 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13170 Specdb::CMs 45476 Specdb::CMs 282767 Specdb::CMs 410181 Specdb::CMs 410182 Specdb::CMs 410183 Specdb::CMs 410184 Specdb::CMs 410185 Specdb::CMs 410186 Specdb::CMs 410187 Specdb::CMs 410188 Specdb::CMs 410189 Specdb::CMs 410190 Specdb::CMs 410191 Specdb::CMs 410192 Specdb::CMs 410193 Specdb::CMs 410194 Specdb::CMs 410195 Specdb::CMs 410196 Specdb::CMs 410197 Specdb::CMs 410198 Specdb::CMs 410199 Specdb::CMs 410200 Specdb::CMs 410201 Specdb::CMs 410202 Specdb::MsMs 100557 Specdb::MsMs 100558 Specdb::MsMs 100559 Specdb::MsMs 165915 Specdb::MsMs 165916 Specdb::MsMs 165917 Specdb::MsMs 2819178 Specdb::MsMs 2819179 Specdb::MsMs 2819180 Specdb::MsMs 2890612 Specdb::MsMs 2890613 Specdb::MsMs 2890614 HMDB37582 #<Reference:0x000055ce325ec170>