1.0 2020-04-02 17:35:42 UTC 2025-11-19 03:07:41 UTC FDB097231 Apigenin 7-O-rutinoside C49H99N2O6P 843.313 842.724075914 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one CCCCCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20,22,47-48,52H,6-19,21,23-46H2,1-5H3,(H-,50,53,54,55)/b22-20-/t47-,48?/m0/s1 NCTRKBJQASRARJ-KBYGLLGRSA-N belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 8-O-methylated flavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Aromatic heteropolycyclic compounds 4'-O-methylated flavonoids 5-O-methylated flavonoids 6-O-methylated flavonoids 7-O-methylated flavonoids Alkyl aryl ethers Anisoles Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Organic oxides Oxacyclic compounds Phenoxy compounds Pyranones and derivatives Vinylogous esters 1-benzopyran 4p-methoxyflavonoid-skeleton 5-methoxyflavonoid-skeleton 6-methoxyflavonoid-skeleton 7-methoxyflavonoid-skeleton 8-methoxyflavonoid-skeleton Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Flavone Heteroaromatic compound Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol ether Phenoxy compound Pyran Pyranone Vinylogous ester Flavones and Flavonols Flavones and Flavonols flavones pentamethoxyflavone logp -0.00 ALOGPS logs -2.48 ALOGPS solubility 1.91e+00 g/l ALOGPS logp -0.29 ChemAxon pka_strongest_acidic 7.3 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 843.313 ChemAxon mono_mass 842.724075914 ChemAxon smiles CCCCCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C49H99N2O6P ChemAxon inchi InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20,22,47-48,52H,6-19,21,23-46H2,1-5H3,(H-,50,53,54,55)/b22-20-/t47-,48?/m0/s1 ChemAxon inchikey NCTRKBJQASRARJ-KBYGLLGRSA-N ChemAxon polar_surface_area 225.06 ChemAxon refractivity 135.93 ChemAxon polarizability 56.44 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 241282 Specdb::MsMs 241283 Specdb::MsMs 241284 Specdb::MsMs 243337 Specdb::MsMs 243338 Specdb::MsMs 243339 Globe artichoke Type 1 specific Cynara scolymus 59895 Milk (Cow) Type 2 specific 0.1062 0.25 0.057 uM