Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001106

Phytochemical name: N-Methyllaurotetanine

Synonymous chemical names:
n-methyllaurotetanine, lauroscholtzine (n-me-laurotetanine), n-methyl laurotetanine, laurotetanine, n-methyl, Lauroscholtzine, lauroscholtzine

External chemical identifiers:
CID:CID_16573, ChEMBL:CHEMBL464099, ZINC:ZINC000000338123, FDASRS:11558LRZ50, MolPort-003-804-060

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1-c1cc(OC)c(cc1C[C@@H]3N(CC2)C)O

InChI:
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/s1

InChIKey:
ZFLRVRLYWHNAEC-AWEZNQCLSA-N

DeepSMILES:
COccOC))cccc6-cccOC))ccc6C[C@@H]%10NCC%14))C))))))O

Functional groups:
cOC, CN(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.548

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Chemical structure download