Summary

IMPPAT Phytochemical identifier: IMPHY001023

Phytochemical name: (1R)-7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Synonymous chemical names:
tetrahydroharmine

External chemical identifiers:
CID:442118, ChEBI:9485, ZINC:ZINC000002112084, FDASRS:AF812R7053, SureChEMBL:SCHEMBL22800099

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Chemical structure information

SMILES:
COc1ccc2c(c1)[nH]c1c2CCN[C@@H]1C

InChI:
InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1

InChIKey:
ZXLDQJLIBNPEFJ-MRVPVSSYSA-N

DeepSMILES:
COcccccc6)[nH]cc5CCN[C@@H]6C

Functional groups:
CNC, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)CNCC3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.726

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Chemical structure download