Summary
IMPPAT Phytochemical identifier: IMPHY005387
Phytochemical name: N-Methyllaurotetanine
Synonymous chemical names:lauroscholtzine, lauroscholtzine (n-me-laurotetanine), laurotetanine, n-methyl, n-methyl laurotetanine, n-methyllaurotetanine
External chemical identifiers:CID:16573, ChEMBL:CHEMBL464099, ZINC:ZINC000000338123, FDASRS:11558LRZ50, MolPort-003-804-060
Chemical structure information
SMILES:
COc1c(OC)cc2c3c1-c1cc(OC)c(cc1C[C@@H]3N(CC2)C)OInChI:
InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1InChIKey:
ZFLRVRLYWHNAEC-AWEZNQCLSA-NDeepSMILES:
COccOC))cccc6-cccOC))ccc6C[C@@H]%10NCC%14))C))))))OFunctional groups:
CN(C)C, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Aporphines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids
NP-Likeness score: 1.548
Chemical structure download