Compound ID	CDAMM02369
Common name	gamma-Coniceine
IUPAC name	6-propyl-2,3,4,5-tetrahydropyridine
Molecular formula	C₈H₁₅N

Experimental data

Retention time	4.5
Adduct	[M+K]+
Actual mz	164.083
Theoretical mz	164.083
Error	1.57
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0514

Identifiers and class information

Inchi key	PQSOVRNZJIENNW-UHFFFAOYSA-N
Smiles	N1=C(CCC)CCCC1
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00002030
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:10561
Pubchem Compound ID	442632
PlantCyc ID	CPD-9424
UNPD ID	UNPD166109
Coconut ID	CNP0295908
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	125.213
Computed dipole moment(dipole)	2.07
Total solvent accessible surface area (SASA)	368.826
Hydrophobic component of SASA (FOSA)	350.858
Hydrophilic component of SASA (FISA)	17.969
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	582.791
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	1
Free energy of solvation of dipole (dip^2/V)	0.0073515
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.914855
Predicted polarizability in cubic angstroms (QPpolrz)	15.885
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.849
Predicted octanol/gas partition coefficient (QPlogPoct)	4.639
Predicted water/gas partition coefficient (QPlogPw)	1.273
Predicted octanol/water partition coefficient (QPlogPo/w)	2.457
Predicted aqueous solubility (QPlogS)	-2.38
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.369
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.91
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6691.2
Predicted brain/blood partition coefficient (QPlogBB)	0.3
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3860.31
Predicted skin permeability, log Kp (QPlogKp)	-1.659
PM3 calculated ionization potential (IP(ev))	9.657
PM3 calculated electron affinity (EA(eV))	-0.81
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.043
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	19.814
Number of nitrogen and oxygen atoms (#NandO)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names