Summary

IMPPAT Phytochemical identifier: IMPHY012277

Phytochemical name: Tetrahydroharman

Synonymous chemical names:
tetrahydroharman

External chemical identifiers:
CID:91522, ChEMBL:CHEMBL440524, SureChEMBL:SCHEMBL7018798, MolPort-000-248-817

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Chemical structure information

SMILES:
CC1NCCc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3

InChIKey:
LPIJOZBIVDCQTE-UHFFFAOYSA-N

DeepSMILES:
CCNCCcc6[nH]cc5cccc6

Functional groups:
CNC, 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: 0.81

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Chemical structure download