1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:16 UTC FDB017813 Isoscoparin 2''-(6-(E)-feruloylglucoside) Isolated from rice. Isoscoparin 2''-(6-(E)-feruloylglucoside) is found in cereals and cereal products and rice. Isoscoparin 2''-(6-(E)-feruloylglucoside) Isoscoparin 2''-(6-(E)-ferulylglucoside) C38H40O19 800.7128 800.216379098 [6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate [6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 97605-26-0 COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(OC)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1 InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3/b8-4+ DJZOTDSGEBENPL-XBXARRHUSA-N belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid C-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles C-glycosyl compounds Carbonyl compounds Chromones Cinnamic acid esters Coumaric acids and derivatives Dialkyl ethers Disaccharides Enoate esters Fatty acid esters Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dialkyl ether Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Flavone Flavonoid c-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 1.58 ALOGPS logs -3.22 ALOGPS solubility 4.81e-01 g/l ALOGPS logp 0.59 ChemAxon pka_strongest_acidic 6.2 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate ChemAxon average_mass 800.7128 ChemAxon mono_mass 800.216379098 ChemAxon smiles COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(OC)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1 ChemAxon formula C38H40O19 ChemAxon inchi InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3/b8-4+ ChemAxon inchikey DJZOTDSGEBENPL-XBXARRHUSA-N ChemAxon polar_surface_area 301.05 ChemAxon refractivity 192.92 ChemAxon polarizability 78.88 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 787864 Specdb::CMs 787865 Specdb::CMs 787866 Specdb::CMs 787867 Specdb::CMs 787868 Specdb::CMs 787869 Specdb::CMs 787870 Specdb::CMs 787871 Specdb::CMs 787872 Specdb::CMs 787873 Specdb::MsMs 51858 Specdb::MsMs 51859 Specdb::MsMs 51860 Specdb::MsMs 146511 Specdb::MsMs 146512 Specdb::MsMs 146513 Specdb::MsMs 2473586 Specdb::MsMs 2473587 Specdb::MsMs 2473588 Specdb::MsMs 2489568 Specdb::MsMs 2489569 Specdb::MsMs 2489570 HMDB38454 #<Reference:0x000055ce2cf63060> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Rice Type 1 specific Oryza sativa 4530