Summary

IMPPAT Phytochemical identifier: IMPHY006291

Phytochemical name: (6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)-methanol

Synonymous chemical names:
calycotomine

External chemical identifiers:
CID:606033, SureChEMBL:SCHEMBL1817701, MolPort-000-003-253

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Chemical structure information

SMILES:
OCC1NCCc2c1cc(OC)c(c2)OC

InChI:
InChI=1S/C12H17NO3/c1-15-11-5-8-3-4-13-10(7-14)9(8)6-12(11)16-2/h5-6,10,13-14H,3-4,7H2,1-2H3

InChIKey:
JVLGDDNDVOSMSI-UHFFFAOYSA-N

DeepSMILES:
OCCNCCcc6ccOC))cc6)OC

Functional groups:
CNC, CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC2

Scaffold Graph/Node level:
C1CCC2CNCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.255

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Chemical structure download