ChemFOnt: Showing chemical card for Na-Formyl-1-methyl-b-carboline (CFc000336838)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:30:13 UTC

Chemfont ID

CFc000336838

Molecule Identification

Common Name

Na-Formyl-1-methyl-b-carboline

Definition

Isolated from roots of Panax ginseng and Codonopsis lanceolata (todok). Struct. has now been shown to be identical with 1-Acetyl-b-carboline CHK59-M

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-2-carboline	ChEBI
1-Methyl-9H-beta-carboline	ChEBI
1-Methyl-beta-carboline	ChEBI
1-Methylnorharman	ChEBI
Aribin	ChEBI
Aribine	ChEBI
Harmane	ChEBI
L-Methylpyridobindole	ChEBI
Locuturin	ChEBI
Locuturine	ChEBI
Loturine	ChEBI
Passiflorin	ChEBI
1-Methyl-9H-b-carboline	Generator
1-Methyl-9H-β-carboline	Generator
1-Methyl-b-carboline	Generator
1-Methyl-β-carboline	Generator
1-Methyl-9H-pyrido[3,4-b]indole	HMDB
1-Methyl-9H-pyrido[3,4-b]indole, 9ci	HMDB
2-Methyl-beta-carboline	HMDB
3-Methyl-4-carboline	HMDB
L-Methyl-pyridobindole	HMDB
Passiflorine	HMDB
Zygofabagine	HMDB
Harman hydrochloride	HMDB

Chemical Formula

C₁₂H₁₀N₂

Average Molecular Weight

182.2212

Monoisotopic Molecular Weight

182.08439833

IUPAC Name

1-methyl-9H-pyrido[3,4-b]indole

Traditional Name

harmane

CAS Registry Number

486-84-0

SMILES

CC1=C2NC3=CC=CC=C3C2=CC=N1

InChI Identifier

InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3

InChI Key

PSFDQSOCUJVVGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Indole
Indole or derivatives
Methylpyridine
Pyridine
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indole alkaloid (CHEBI:5623 )
indole alkaloid fundamental parent (CHEBI:5623 )
harmala alkaloid (CHEBI:5623 )
Indole alkaloids (C09209 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035196)
Cell membrane (HMDB: HMDB0035196)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035196)

Source

Exogenous

Exogenous (HMDB: HMDB0035196)

Food

Food (HMDB: HMDB0035196)

Endogenous

Plant

Plant (HMDB: HMDB0035196)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035196)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Antidepressant (HMDB: HMDB0035196)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.097 g/L	ALOGPS
logP	3.36	ALOGPS
logP	2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	5.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.91 m³·mol⁻¹	ChemAxon
Polarizability	20.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon