Summary

IMPPAT Phytochemical identifier: IMPHY005901

Phytochemical name: Harmine, hydrochloride, dihydrate

Synonymous chemical names:
7-methoxy-1-methyl-beta-carboline

External chemical identifiers:
CID:22382, ChEMBL:CHEMBL1593867, FDASRS:T89I34ODAA, SureChEMBL:SCHEMBL1469013

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Chemical structure information

SMILES:
COc1ccc2-c3c([NH2+]c2c1)c(C)ncc3.[Cl-]

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

InChIKey:
VNPLYCKZIUTKJM-UHFFFAOYSA-N

DeepSMILES:
COcccc-cc[NH2+]c5c9)))cC)ncc6.[Cl-]

Functional groups:
[Cl-], cOC, c[NH2+]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[NH2+]c1cnccc1-2

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: Nicotinic acid alkaloids

NP-Likeness score: -0.197

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Chemical structure download