1.0 2010-04-08 22:07:30 UTC 2019-11-26 03:01:34 UTC FDB007230 Rugosin E Rugosin e is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins 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) 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. Rugosin e is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Rugosin e can be found in cloves, which makes rugosin e a potential biomarker for the consumption of this food product. C75H54O48 1723.2025 1722.178453584 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 2-{[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 2-{[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(102)119-61-59-38(115-74(111)63(61)121-67(104)18-5-29(80)46(90)30(81)6-18)14-112-70(107)23-13-37(52(96)56(100)43(23)42-22(71(108)117-59)11-35(86)50(94)55(42)99)114-58-24(12-36(87)51(95)57(58)101)73(110)123-75-64(122-68(105)19-7-31(82)47(91)32(83)8-19)62(120-66(103)17-3-27(78)45(89)28(79)4-17)60-39(116-75)15-113-69(106)20-9-33(84)48(92)53(97)40(20)41-21(72(109)118-60)10-34(85)49(93)54(41)98/h1-13,38-39,59-64,74-101,111H,14-15H2 PNNKYDFJHCUHIQ-UHFFFAOYSA-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 Diarylethers Galloyl esters Hemiacetals Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrogallols and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Diaryl ether Dihydroxybenzoic acid Ether Gallic acid or derivatives Galloyl ester Hemiacetal Hydrocarbon derivative Hydrolyzable tannin Lactone M-hydroxybenzoic acid ester 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 Phenol ether Phenoxy compound Polyol Pyrogallol derivative logp 4.08 ALOGPS logs -3.00 ALOGPS solubility 1.72e+00 g/l ALOGPS logp 6.77 ChemAxon pka_strongest_acidic 5.78 ChemAxon pka_strongest_basic -5.9 ChemAxon iupac 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 2-{[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate ChemAxon average_mass 1723.2025 ChemAxon mono_mass 1722.178453584 ChemAxon smiles OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C75H54O48 ChemAxon inchi InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(102)119-61-59-38(115-74(111)63(61)121-67(104)18-5-29(80)46(90)30(81)6-18)14-112-70(107)23-13-37(52(96)56(100)43(23)42-22(71(108)117-59)11-35(86)50(94)55(42)99)114-58-24(12-36(87)51(95)57(58)101)73(110)123-75-64(122-68(105)19-7-31(82)47(91)32(83)8-19)62(120-66(103)17-3-27(78)45(89)28(79)4-17)60-39(116-75)15-113-69(106)20-9-33(84)48(92)53(97)40(20)41-21(72(109)118-60)10-34(85)49(93)54(41)98/h1-13,38-39,59-64,74-101,111H,14-15H2 ChemAxon inchikey PNNKYDFJHCUHIQ-UHFFFAOYSA-N ChemAxon polar_surface_area 810.6 ChemAxon refractivity 390.09 ChemAxon polarizability 150.51 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 38 ChemAxon donor_count 27 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3603824 Specdb::MsMs 3603825 Specdb::MsMs 3603826 Specdb::MsMs 3603827 Specdb::MsMs 3603828 Specdb::MsMs 3603829 Cloves Type 1 specific Syzygium aromaticum 219868 Anti sarcomic 592 A substance that inhibits or prevents the proliferation of neoplasms. Antitumor 672 A substance that inhibits or prevents the proliferation of neoplasms.