Summary

IMPPAT Phytochemical identifier: IMPHY004389

Phytochemical name: Harmaline

Synonymous chemical names:
harmaline, harmidine

External chemical identifiers:
CID:5280951

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Chemical structure information

SMILES:
COc1ccc2=C3C(=C(C)NCC3)N=c2c1

InChI:
InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3

InChIKey:
QJOZJXNKVMFAET-UHFFFAOYSA-N

DeepSMILES:
COcccc=CC=CC)NCC6))))N=c5c9

Functional groups:
CC(N=c)=C(C)NC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2N=c3ccccc3=C2CCN1

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: 0.799

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Chemical structure download