1.0 2010-04-08 22:09:21 UTC 2019-11-26 03:04:14 UTC FDB010894 Isoorientin 2''-[feruloyl-(->6)-glucoside] Isolated from rice leaves (Oryza sativa) exposed to enhanced levels of UV-B. Isoorientin 2''-[feruloyl-(->6)-glucoside] is found in cereals and cereal products. Isoorientin 2''-[feruloyl-(->6)-glucoside] Isoorientin 2''-O-[4-hydroxy-3-methoxy-E-cinnamoyl-(->6)-b-D-glucopyranoside] C37H38O19 786.6862 786.200729034 [6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 220948-75-4 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(O)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1 InChI=1S/C37H38O19/c1-51-22-8-14(2-5-17(22)40)3-7-26(44)52-13-25-30(46)32(48)34(50)37(55-25)56-36-33(49)29(45)24(12-38)54-35(36)28-20(43)11-23-27(31(28)47)19(42)10-21(53-23)15-4-6-16(39)18(41)9-15/h2-11,24-25,29-30,32-41,43,45-50H,12-13H2,1H3/b7-3+ BKAKNBQTKDWIDR-XVNBXDOJSA-N belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Lignan glycosides Organic compounds Lignans, neolignans and related compounds Lignan glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Aryltetralin lignans Hexoses Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glycosyl compounds Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols Tetralins 1-aryltetralin lignan 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Ether Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Lignan glycoside Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Secondary alcohol Tetralin logp 1.68 ALOGPS logs -3.16 ALOGPS solubility 5.42e-01 g/l ALOGPS logp 0.45 ChemAxon pka_strongest_acidic 6.2 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac [6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 786.6862 ChemAxon mono_mass 786.200729034 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(O)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1 ChemAxon formula C37H38O19 ChemAxon inchi InChI=1S/C37H38O19/c1-51-22-8-14(2-5-17(22)40)3-7-26(44)52-13-25-30(46)32(48)34(50)37(55-25)56-36-33(49)29(45)24(12-38)54-35(36)28-20(43)11-23-27(31(28)47)19(42)10-21(53-23)15-4-6-16(39)18(41)9-15/h2-11,24-25,29-30,32-41,43,45-50H,12-13H2,1H3/b7-3+ ChemAxon inchikey BKAKNBQTKDWIDR-XVNBXDOJSA-N ChemAxon polar_surface_area 312.05 ChemAxon refractivity 188.44 ChemAxon polarizability 76.81 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 786326 Specdb::CMs 786327 Specdb::CMs 786328 Specdb::CMs 786329 Specdb::CMs 786330 Specdb::CMs 786331 Specdb::CMs 786332 Specdb::CMs 786333 Specdb::CMs 786334 Specdb::CMs 786335 Specdb::CMs 786336 Specdb::MsMs 106092 Specdb::MsMs 106093 Specdb::MsMs 106094 Specdb::MsMs 172749 Specdb::MsMs 172750 Specdb::MsMs 172751 Specdb::MsMs 3059710 Specdb::MsMs 3059711 Specdb::MsMs 3059712 Specdb::MsMs 3107420 Specdb::MsMs 3107421 Specdb::MsMs 3107422 HMDB32911 #<Reference:0x000055ce31d381c8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic