Summary
IMPPAT Phytochemical identifier: IMPHY000561
Phytochemical name: 4'Methyl-n-methylcoclaurine
Synonymous chemical names:4'methyl-n-methylcoclaurine
Chemical structure information
SMILES:COc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(O)c(c2)OCInChI:InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1InChIKey:DLDZDBDYUZLISX-QGZVFWFLSA-N
DeepSMILES:COcccccc6))C[C@H]NC)CCcc6ccO)cc6)OC
Functional groups:CN(C)C, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:c1ccc(CC2NCCc3ccccc32)cc1
Scaffold Graph/Node level:C1CCC(CC2NCCC3CCCCC32)CC1
Scaffold Graph level:C1CCC(CC2CCCC3CCCCC32)CC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Isoquinolines and derivatives
ClassyFire Subclass: Benzylisoquinolines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
NP-Likeness score: 0.91
Chemical structure download
