Molecule

Nicotyrine

AlkaPlorer ID: AK011314

Synonym: 'Nicotyrine', '', 'beta-Nicotyrine'

IUPAC Name: 3-(1-methylpyrrol-2-yl)pyridine

Structure

SMILES: CN1C=CC=C1C1=CC=CN=C1

InChI: InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3

InChIKey: RYFOJXFXERAMLS-UHFFFAOYSA-N

Reference

Composition of trace alkaloids in tobacco leaf lamina.

PubChem CID: 10249

CAS: 487-19-4

LOTUS: LTS0223349

SuperNatural Ⅲ: SN0338511

COCONUT: CNP0199510

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Nicotiana tabacum	Nicotiana	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 158.204

TPSA？: 17.82

MolLogP？: 2.0871

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Aldehyde dehydrogenase 1A1	Potency	31622.8	nM	None
Homo sapiens	Cytochrome P450 2A13	Inhibition	nan	%	None
Homo sapiens	Cytochrome P450 2A13	Kd	8200.0	nM	10.1124/dmd.112.045161
Homo sapiens	Cytochrome P450 2A13	Ki	5600.0	nM	10.1124/dmd.112.045161
Homo sapiens	Cytochrome P450 2A6	IC50	2200.0	nM	None
Homo sapiens	Cytochrome P450 2A6	Kd	71000.0	nM	10.1124/dmd.112.045161
Homo sapiens	Cytochrome P450 2A6	Ki	7500.0	nM	10.1124/dmd.112.045161
Homo sapiens	Cytochrome P450 2A6	Kinact	6.25	min-1	10.2174/138920005774330639
Homo sapiens	Cytochrome P450 3A4	IC50	nan	None	None
Homo sapiens	Runt-related transcription factor 1/Core-binding factor subunit beta	Potency	35481.3	nM	None
Musca domestica	Acetylcholinesterase	IC50	2300000.0	nM	10.1584/jpestics.17.4_231
Musca domestica	Musca domestica	FC	0.18	None	10.1584/jpestics.17.4_231
Musca domestica	Nicotinic acetylcholine receptor alpha 5 subunit	Ki	1000000.0	nM	10.1584/jpestics.17.4_231
Mus musculus	Cytochrome P450 2A5	IC50	nan	None	None
Torpedo californica	Acetylcholine receptor protein alpha chain	IC50	1000000.0	nM	10.1584/jpestics.20.33
Torpedo californica	Acetylcholine receptor protein alpha chain	Inhibition	2.55	%	10.1584/jpestics.20.33
None	ADMET	Ratio	0.12	None	10.1124/dmd.112.045161
None	ADMET	Ratio Ki	0.74	None	10.1124/dmd.112.045161
None	No relevant target	pKa	4.5	None	10.1584/jpestics.17.4_231
None	No relevant target	pKa	4.7	None	10.1584/jpestics.17.4_231
None	Unchecked	IC50	1000000.0	nM	10.1584/jpestics.20.33
None	Unchecked	Inhibition	1.5	%	10.1584/jpestics.20.33
None	Unchecked	Inhibition	15.6	%	10.1584/jpestics.20.33
None	Unchecked	Ki	1000000.0	nM	10.1584/jpestics.17.4_231
None	Unchecked	Ratio IC50	nan	None	None