Compound ID	CDAMM02066
Common name	Nicotine-1\'-N-oxide
IUPAC name	3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine
Molecular formula	C₁₀H₁₄N₂O

Experimental data

Retention time	7.5
Adduct	[M+NH4]+
Actual mz	196.144
Theoretical mz	196.145
Error	3.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9849

Identifiers and class information

Inchi key	RWFBQHICRCUQJJ-UHFFFAOYNA-N
Smiles	[O-][N+]1(C)CCCC1C=2C=NC=CC2
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0001497
KNApSAcK ID
FooDB ID	FDB022656
DrugBank ID
ChEBI ID	CHEBI:30734
Pubchem Compound ID	409
PlantCyc ID	CPD-2743
UNPD ID	UNPD96993
Coconut ID	CNP0070132
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	0
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)	1
Molecular weight (mol_MW)	178.233
Computed dipole moment(dipole)	8.231
Total solvent accessible surface area (SASA)	395.005
Hydrophobic component of SASA (FOSA)	201.382
Hydrophilic component of SASA (FISA)	55.281
Pie component of the SASA (PISA)	138.342
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	652.622
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.103816
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.921165
Predicted polarizability in cubic angstroms (QPpolrz)	21.285
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.879
Predicted octanol/gas partition coefficient (QPlogPoct)	10.238
Predicted water/gas partition coefficient (QPlogPw)	6.419
Predicted octanol/water partition coefficient (QPlogPo/w)	1.15
Predicted aqueous solubility (QPlogS)	0.67
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.894
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.467
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2962.58
Predicted brain/blood partition coefficient (QPlogBB)	0.129
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1600.18
Predicted skin permeability, log Kp (QPlogKp)	-2.051
PM3 calculated ionization potential (IP(ev))	9.611
PM3 calculated electron affinity (EA(eV))	0.074
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.691
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.813
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)	29.965
Number of nitrogen and oxygen atoms (#NandO)	3
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
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
T04689	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P02708	CHRNA1