1.0 2010-04-08 22:12:27 UTC 2019-11-26 03:13:18 UTC FDB016470 Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) Isolated from rice. Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) is found in cucumber, cereals and cereal products, and rice. Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) C37H38O18 770.6868 770.205814412 [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-hydroxyphenyl)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-hydroxyphenyl)prop-2-enoate 99445-33-7 COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(O)C=C2O1 InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+ PLLYYRRPIIWFON-RUDMXATFSA-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 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 ester 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 1.52 ALOGPS logs -3.11 ALOGPS solubility 6.02e-01 g/l ALOGPS logp 0.75 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-hydroxyphenyl)prop-2-enoate ChemAxon average_mass 770.6868 ChemAxon mono_mass 770.205814412 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(O)C=C2O1 ChemAxon formula C37H38O18 ChemAxon inchi InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+ ChemAxon inchikey PLLYYRRPIIWFON-RUDMXATFSA-N ChemAxon polar_surface_area 291.82 ChemAxon refractivity 186.46 ChemAxon polarizability 75.29 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 17 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 72411 Specdb::MsMs 72412 Specdb::MsMs 72413 Specdb::MsMs 131337 Specdb::MsMs 131338 Specdb::MsMs 131339 Specdb::MsMs 2413630 Specdb::MsMs 2413631 Specdb::MsMs 2413632 Specdb::MsMs 2552534 Specdb::MsMs 2552535 Specdb::MsMs 2552536 Specdb::CMs 783015 Specdb::CMs 783016 Specdb::CMs 783017 Specdb::CMs 783018 Specdb::CMs 783019 Specdb::CMs 783020 Specdb::CMs 783021 Specdb::CMs 783022 Specdb::CMs 783023 Specdb::CMs 783024 Specdb::CMs 783025 Specdb::CMs 783026 Specdb::CMs 783027 Specdb::CMs 783028 Specdb::CMs 783029 Specdb::CMs 783030 Specdb::CMs 783031 Specdb::CMs 783032 Specdb::CMs 783033 Specdb::CMs 783034 HMDB37423 #<Reference:0x000055ce307ce0f8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Cucumber Type 1 specific Cucumis sativus 3659 Rice Type 1 specific Oryza sativa 4530