1.0 2010-04-08 22:05:08 UTC 2025-11-18 22:33:15 UTC FDB001853 Kuguacin B Kuguacin b is a member of the class of compounds known as phenol ethers. Phenol ethers are aromatic compounds containing an ether group substituted with a benzene ring. Kuguacin b is practically insoluble (in water) and a moderately basic compound (based on its pKa). Kuguacin b can be found in bitter gourd, which makes kuguacin b a potential biomarker for the consumption of this food product. (+)-Kuguacin B C25H23FN2O3 418.4601 418.169270817 (4R)-2-amino-4-{2-[(4-fluorophenyl)methoxy]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile (4R)-2-amino-4-{2-[(4-fluorophenyl)methoxy]phenyl}-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile 1009344-00-6 CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2C1=CC=CC=C1OCC1=CC=C(F)C=C1 InChI=1S/C25H23FN2O3/c1-25(2)11-19(29)23-21(12-25)31-24(28)18(13-27)22(23)17-5-3-4-6-20(17)30-14-15-7-9-16(26)10-8-15/h3-10,22H,11-12,14,28H2,1-2H3/t22-/m1/s1 IZWGYTYFDIKNKH-JOCHJYFZSA-N belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers Organic compounds Benzenoids Phenol ethers Aromatic heteropolycyclic compounds Alkyl aryl ethers Aryl fluorides Cyclohexenones Fluorobenzenes Hydrocarbon derivatives Ketene acetals Monoalkylamines Nitriles Organic oxides Organofluorides Organopnictogen compounds Oxacyclic compounds Phenoxy compounds Pyrans Vinylogous esters Alkyl aryl ether Aromatic heteropolycyclic compound Aryl fluoride Aryl halide Carbonitrile Carbonyl group Cyclohexenone Ether Fluorobenzene Halobenzene Hydrocarbon derivative Ketene acetal or derivatives Ketone Monocyclic benzene moiety Nitrile Organic nitrogen compound Organic oxide Organic oxygen compound Organofluoride Organohalogen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenol ether Phenoxy compound Primary aliphatic amine Pyran Vinylogous ester logp 3.94 ALOGPS logs -5.08 ALOGPS solubility 3.47e-03 g/l ALOGPS logp 4.17 ChemAxon pka_strongest_basic 1.93 ChemAxon iupac (4R)-2-amino-4-{2-[(4-fluorophenyl)methoxy]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile ChemAxon average_mass 418.4601 ChemAxon mono_mass 418.169270817 ChemAxon smiles CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2C1=CC=CC=C1OCC1=CC=C(F)C=C1 ChemAxon formula C25H23FN2O3 ChemAxon inchi InChI=1S/C25H23FN2O3/c1-25(2)11-19(29)23-21(12-25)31-24(28)18(13-27)22(23)17-5-3-4-6-20(17)30-14-15-7-9-16(26)10-8-15/h3-10,22H,11-12,14,28H2,1-2H3/t22-/m1/s1 ChemAxon inchikey IZWGYTYFDIKNKH-JOCHJYFZSA-N ChemAxon polar_surface_area 85.34 ChemAxon refractivity 126.33 ChemAxon polarizability 43.65 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 71343 Specdb::MsMs 71344 Specdb::MsMs 71345 Specdb::MsMs 129990 Specdb::MsMs 129991 Specdb::MsMs 129992 Specdb::MsMs 3598774 Specdb::MsMs 3598775 Specdb::MsMs 3598776 Specdb::MsMs 3598777 Specdb::MsMs 3598778 Specdb::MsMs 3598779 Bitter gourd Type 1 specific Momordica charantia 3673