Summary

IMPPAT Phytochemical identifier: IMPHY010037

Phytochemical name: 6-methoxy-1-methyl-9H-pyrido[3,4-b]indole

Synonymous chemical names:
6-methoxyharman

External chemical identifiers:
CID:5376026, ChEMBL:CHEMBL278193, ZINC:ZINC000013207947, FDASRS:48GQI7H930, SureChEMBL:SCHEMBL5035404, MolPort-001-784-401

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Chemical structure information

SMILES:
COc1ccc2c(c1)c1ccnc(c1[nH]2)C

InChI:
InChI=1S/C13H12N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-7,15H,1-2H3

InChIKey:
XYYVPBBISSKKQB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)cccncc6[nH]9))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cnccc12

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: 0.231

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Chemical structure download