Compound ID	CDAMM02103
Common name	psi-Pelletierine
IUPAC name	9-methyl-9-azabicyclo[3.3.1]nonan-3-one
Molecular formula	C₉H₁₅NO

Experimental data

Retention time	7.12
Adduct	[2M+Na]+
Actual mz	329.22
Theoretical mz	329.219
Error	1.77
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4301

Identifiers and class information

Inchi key	RHWSKVCZXBAWLZ-UHFFFAOYNA-N
Smiles	O=C1CC2N(C)C(C1)CCC2
Superclass	Organoheterocyclic compounds
Class	Piperidines

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0034580
KNApSAcK ID	C00002300
FooDB ID	FDB013093
DrugBank ID
ChEBI ID	CHEBI:8607
Pubchem Compound ID	11096
PlantCyc ID
UNPD ID	UNPD39538
Coconut ID	CNP0115646
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	1
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	153.224
Computed dipole moment(dipole)	3.951
Total solvent accessible surface area (SASA)	361.825
Hydrophobic component of SASA (FOSA)	309.885
Hydrophilic component of SASA (FISA)	51.94
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	590.995
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0264166
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.941288
Predicted polarizability in cubic angstroms (QPpolrz)	17.498
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.441
Predicted octanol/gas partition coefficient (QPlogPoct)	7.372
Predicted water/gas partition coefficient (QPlogPw)	4.883
Predicted octanol/water partition coefficient (QPlogPo/w)	0.316
Predicted aqueous solubility (QPlogS)	0.24
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.491
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.208
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	794.79
Predicted brain/blood partition coefficient (QPlogBB)	0.571
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	426.987
Predicted skin permeability, log Kp (QPlogKp)	-4.539
PM3 calculated ionization potential (IP(ev))	9.418
PM3 calculated electron affinity (EA(eV))	-0.819
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.736
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	80.707
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)	32.518
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
P31213	SRD5A2	Steroid 5-alpha-reductase 2	T71390	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T71390	DI0348	Prostate hyperplasia	[ICD-11: GA90]	P31213	SRD5A2