1.0 2010-04-08 22:12:13 UTC 2025-11-19 01:42:39 UTC FDB016067 3-Methylellagic acid 8-rhamnoside Constituent of Eucalyptus globulus (Tasmanian blue gum) 3-Methylellagic acid 8-O-a-L-rhamnopyranoside 3-Methylellagic acid 8-rhamnoside C21H18O12 462.3604 462.07982604 6,13-dihydroxy-7-methoxy-14-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 6,13-dihydroxy-7-methoxy-14-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24 InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3 UNIJYMVRSKZTJI-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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans Acetals Alkyl aryl ethers Anisoles Coumarins and derivatives Ellagic acids and derivatives Heteroaromatic compounds Hexoses Hydrocarbon derivatives Isocoumarins and derivatives Lactones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ellagic_acid Ether Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol logp 1.05 ALOGPS logs -2.28 ALOGPS solubility 2.41e+00 g/l ALOGPS logp -0.059 ChemAxon pka_strongest_acidic 5.8 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6,13-dihydroxy-7-methoxy-14-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione ChemAxon average_mass 462.3604 ChemAxon mono_mass 462.07982604 ChemAxon smiles COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24 ChemAxon formula C21H18O12 ChemAxon inchi InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3 ChemAxon inchikey UNIJYMVRSKZTJI-UHFFFAOYSA-N ChemAxon polar_surface_area 181.44 ChemAxon refractivity 105.69 ChemAxon polarizability 42.71 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13887 Specdb::CMs 45220 Specdb::CMs 157520 Specdb::MsMs 58908 Specdb::MsMs 58909 Specdb::MsMs 58910 Specdb::MsMs 114936 Specdb::MsMs 114937 Specdb::MsMs 114938 Specdb::MsMs 2845970 Specdb::MsMs 2845971 Specdb::MsMs 2845972 Specdb::MsMs 2863458 Specdb::MsMs 2863459 Specdb::MsMs 2863460 Specdb::NmrOneD 138770 Specdb::NmrOneD 138771 Specdb::NmrOneD 138772 Specdb::NmrOneD 138773 Specdb::NmrOneD 138774 Specdb::NmrOneD 138775 Specdb::NmrOneD 138776 Specdb::NmrOneD 138777 Specdb::NmrOneD 138778 Specdb::NmrOneD 138779 Specdb::NmrOneD 138780 Specdb::NmrOneD 138781 Specdb::NmrOneD 138782 Specdb::NmrOneD 138783 Specdb::NmrOneD 138784 Specdb::NmrOneD 138785 Specdb::NmrOneD 138786 Specdb::NmrOneD 138787 Specdb::NmrOneD 138788 Specdb::NmrOneD 138789 HMDB37079 #<Reference:0x000055ce31729908>