Summary

IMPPAT Phytochemical identifier: IMPHY005704

Phytochemical name: (+)-N-Methylisococlaurine

Synonymous chemical names:
n-methylisococlaurine

External chemical identifiers:
CID:21817819, ChEMBL:CHEMBL3828751, SureChEMBL:SCHEMBL12807694

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Chemical structure information

SMILES:
COc1cc2c(cc1O)CCN(C2Cc1ccc(cc1)O)C

InChI:
InChI=1S/C18H21NO3/c1-19-8-7-13-10-17(21)18(22-2)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3

InChIKey:
HTSOYRHMEMWMRT-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))CCNC6Ccccccc6))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2NCCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire 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: 1.166

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Chemical structure download