1.0 2010-04-08 22:12:27 UTC 2025-11-19 01:47:17 UTC FDB016469 Isoscoparin 2''-glucoside Isolated from Oryza sativa (rice). Isoscoparin 2''-glucoside is found in cereals and cereal products and rice. Isoscoparin 2''-glucoside Isoscoparin 2''-O-glucoside C28H32O16 624.5441 624.169034976 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 97605-25-9 COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1 InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3 AQQFWSYLUDMDBP-UHFFFAOYSA-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 Chromones Dialkyl ethers Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 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 Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Chromone Dialkyl ether Disaccharide Ether Flavone Flavonoid c-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol 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 Vinylogous acid logp -0.58 ALOGPS logs -2.08 ALOGPS solubility 5.16e+00 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 6.2 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one ChemAxon average_mass 624.5441 ChemAxon mono_mass 624.169034976 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1 ChemAxon formula C28H32O16 ChemAxon inchi InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3 ChemAxon inchikey AQQFWSYLUDMDBP-UHFFFAOYSA-N ChemAxon polar_surface_area 265.52 ChemAxon refractivity 144.91 ChemAxon polarizability 60.9 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 140750 Specdb::NmrOneD 140751 Specdb::NmrOneD 140752 Specdb::NmrOneD 140753 Specdb::NmrOneD 140754 Specdb::NmrOneD 140755 Specdb::NmrOneD 140756 Specdb::NmrOneD 140757 Specdb::NmrOneD 140758 Specdb::NmrOneD 140759 Specdb::NmrOneD 140760 Specdb::NmrOneD 140761 Specdb::NmrOneD 140762 Specdb::NmrOneD 140763 Specdb::NmrOneD 140764 Specdb::NmrOneD 140765 Specdb::NmrOneD 140766 Specdb::NmrOneD 140767 Specdb::NmrOneD 140768 Specdb::NmrOneD 140769 Specdb::MsMs 66387 Specdb::MsMs 66388 Specdb::MsMs 66389 Specdb::MsMs 123936 Specdb::MsMs 123937 Specdb::MsMs 123938 Specdb::MsMs 2239906 Specdb::MsMs 2241819 Specdb::MsMs 2241990 Specdb::MsMs 2243863 Specdb::MsMs 2665075 Specdb::MsMs 2665076 Specdb::MsMs 2665077 Specdb::MsMs 3016701 Specdb::MsMs 3016702 Specdb::MsMs 3016703 Specdb::CMs 24843 Specdb::CMs 45379 Specdb::CMs 557768 Specdb::CMs 557769 Specdb::CMs 557770 Specdb::CMs 557771 Specdb::CMs 557772 Specdb::CMs 557773 Specdb::CMs 557774 Specdb::CMs 557775 Specdb::CMs 557776 Specdb::CMs 557777 Specdb::CMs 557778 Specdb::CMs 557779 Specdb::CMs 557780 Specdb::CMs 557781 Specdb::CMs 557782 Specdb::CMs 557783 Specdb::CMs 557784 Specdb::CMs 557785 Specdb::CMs 557786 Specdb::CMs 557787 Specdb::CMs 557788 Specdb::CMs 557789 Specdb::CMs 557790 HMDB37422 #<Reference:0x000055ce334b5c88> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Rice Type 1 specific Oryza sativa 4530