Compound ID	CDAMM02067
Common name	Nornicotine
IUPAC name	3-pyrrolidin-2-ylpyridine
Molecular formula	C₉H₁₂N₂

Experimental data

Retention time	7.64
Adduct	[2M+H]+
Actual mz	297.206
Theoretical mz	297.207
Error	2.95
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4746

Identifiers and class information

Inchi key	MYKUKUCHPMASKF-UHFFFAOYNA-N
Smiles	N=1C=CC=C(C1)C2NCCC2
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0001126
KNApSAcK ID	C00002061
FooDB ID	FDB022439
DrugBank ID
ChEBI ID	CHEBI:28313
Pubchem Compound ID	412
PlantCyc ID	CPD-2748
UNPD ID	UNPD33918
Coconut ID	CNP0110438
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	148.207
Computed dipole moment(dipole)	2.284
Total solvent accessible surface area (SASA)	375.687
Hydrophobic component of SASA (FOSA)	166.176
Hydrophilic component of SASA (FISA)	52.151
Pie component of the SASA (PISA)	157.36
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	593.407
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0087889
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0079854
Globularity descriptor (glob)	0.909022
Predicted polarizability in cubic angstroms (QPpolrz)	19.097
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.484
Predicted octanol/gas partition coefficient (QPlogPoct)	8.797
Predicted water/gas partition coefficient (QPlogPw)	6.468
Predicted octanol/water partition coefficient (QPlogPo/w)	1.109
Predicted aqueous solubility (QPlogS)	-0.454
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.472
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.481
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	791.142
Predicted brain/blood partition coefficient (QPlogBB)	0.541
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	424.869
Predicted skin permeability, log Kp (QPlogKp)	-3.989
PM3 calculated ionization potential (IP(ev))	9.402
PM3 calculated electron affinity (EA(eV))	0.036
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.3
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.315
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	28.472
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P43681	CHRNA4	Neuronal acetylcholine receptor; alpha4/beta2	T70967	SwissTargetPrediction and SEA
P36544	CHRNA7	Neuronal acetylcholine receptor protein alpha-7 subunit	T34429	SwissTargetPrediction and SEA
P32297	CHRNA3	Neuronal acetylcholine receptor; alpha3/beta4	T74166	SwissTargetPrediction and SEA
P11509	CYP2A6	Cytochrome P450 2A6	T06455	SEA
P55786	NPEPPS	Puromycin-sensitive aminopeptidase	T15610	SEA
P30926	CHRNB4	Neuronal acetylcholine receptor; alpha2/beta4	T73724	SwissTargetPrediction and SEA
Q15822	CHRNA2	Neuronal acetylcholine receptor; alpha2/beta2	T55815	SwissTargetPrediction
P17787	CHRNB2	Nicotinic acetylcholine receptor alpha2/beta2	T82543	SEA
P20813	CYP2B6	Cytochrome P450 2B6	T11793	SEA
Q9UMJ8	GBA1	Lysosomal acid glucosylceramidase	T63243	SEA
P02708	CHRNA1	Neuronal acetylcholine receptor alpha-1	T04689	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T70967	DI0029	Aneurysm/dissection	[ICD-11: BD50]	P43681	CHRNA4
T70967	DI0191	Hypertensive crisis	[ICD-11: BA03]	P43681	CHRNA4
T70967	DI0196	Hypotension	[ICD-11: BA20-BA21]	P43681	CHRNA4
T34429	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P36544	CHRNA7
T34429	DI0370	Schizophrenia	[ICD-11: 6A20]	P36544	CHRNA7
T74166	DI0105	Cough	[ICD-11: MD12]	P32297	CHRNA3
T06455	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P11509	CYP2A6
T06455	DI0351	Psoriasis	[ICD-11: EA90]	P11509	CYP2A6
T15610	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P55786	NPEPPS
T15610	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	P55786	NPEPPS
T73724	DI0301	Nicotine use disorder	[ICD-11: 6C4A]	P30926	CHRNB4
T55815	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	Q15822	CHRNA2
T55815	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q15822	CHRNA2
T55815	DI0166	Glaucoma	[ICD-11: 9C61]	Q15822	CHRNA2
T55815	DI0301	Nicotine use disorder	[ICD-11: 6C4A]	Q15822	CHRNA2
T55815	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	Q15822	CHRNA2
T82543	DI0301	Nicotine use disorder	[ICD-11: 6C4A]	P17787	CHRNB2
T63243	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q9UMJ8	GBA1
T04689	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P02708	CHRNA1