1.0 2010-04-08 22:10:08 UTC 2025-11-18 23:36:00 UTC FDB012368 Neferine Alkaloid from the seed embryo of Nelumbo nucifera (East Indian lotus). Neferine is found in coffee and coffee products. 12'-O-Methylliensinine Neferin C38H44N2O6 624.7658 624.31993715 4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl}oxy)phenol 2292-16-2 COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC4=C(O)C=CC(CC5N(C)CCC6=CC(OC)=C(OC)C=C56)=C4)C=C23)C=C1 InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3 MIBATSHDJRIUJK-UHFFFAOYSA-N belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Benzylisoquinolines Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Aralkylamines Azacyclic compounds Diarylethers Hydrocarbon derivatives Methoxybenzenes Organopnictogen compounds Phenoxy compounds Tetrahydroisoquinolines Trialkylamines 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Amine Anisole Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzylisoquinoline Diaryl ether Ether Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenol ether Phenoxy compound Tertiary aliphatic amine Tertiary amine Tetrahydroisoquinoline logp 5.94 ALOGPS logs -5.41 ALOGPS solubility 2.45e-03 g/l ALOGPS logp 5.99 ChemAxon pka_strongest_acidic 8.98 ChemAxon pka_strongest_basic 8.42 ChemAxon iupac 4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol ChemAxon average_mass 624.7658 ChemAxon mono_mass 624.31993715 ChemAxon smiles COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC4=C(O)C=CC(CC5N(C)CCC6=CC(OC)=C(OC)C=C56)=C4)C=C23)C=C1 ChemAxon formula C38H44N2O6 ChemAxon inchi InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3 ChemAxon inchikey MIBATSHDJRIUJK-UHFFFAOYSA-N ChemAxon polar_surface_area 72.86 ChemAxon refractivity 181.91 ChemAxon polarizability 70.17 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 7 ChemAxon donor_count 1 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 47682 Specdb::MsMs 47683 Specdb::MsMs 47684 Specdb::MsMs 150810 Specdb::MsMs 150811 Specdb::MsMs 150812 Specdb::MsMs 2459905 Specdb::MsMs 2459906 Specdb::MsMs 2459907 Specdb::MsMs 2476166 Specdb::MsMs 2476167 Specdb::MsMs 2476168 Specdb::CMs 16644 Specdb::CMs 43710 Specdb::CMs 560599 Specdb::CMs 792943 HMDB34104 #<Reference:0x000055ce323921b8> #<Reference:0x000055ce32392000> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390