Summary

IMPPAT Phytochemical identifier: IMPHY001635

Phytochemical name: 5,6,7-Trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

Synonymous chemical names:
anomurine

External chemical identifiers:
CID:157218, ChEMBL:CHEMBL74793, ChEBI:174630, SureChEMBL:SCHEMBL9186941

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Chemical structure information

SMILES:
COc1ccc(cc1)CC1NCCc2c1cc(OC)c(c2OC)OC

InChI:
InChI=1S/C20H25NO4/c1-22-14-7-5-13(6-8-14)11-17-16-12-18(23-2)20(25-4)19(24-3)15(16)9-10-21-17/h5-8,12,17,21H,9-11H2,1-4H3

InChIKey:
CMQSBRRTRZPLHE-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))CCNCCcc6ccOC))cc6OC)))OC

Functional groups:
CNC, 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

NP-Likeness score: 0.772

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Chemical structure download