Compound ID	CDAMM00672
Common name	Lucidiuline
IUPAC name	3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecan-11-one
Molecular formula	C₁₃H₂₁NO

Experimental data

Retention time	8.98
Adduct	[M+K]+
Actual mz	246.129
Theoretical mz	246.125
Error	14.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4394

Identifiers and class information

Inchi key	PISGDLOMGNKHKP-BMWASITENA-N
Smiles	O=C1CC2CC(C)CC3N(C)CC1CC32
Superclass	Organoheterocyclic compounds
Class	Quinolidines

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00001942
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:6557
Pubchem Compound ID	3524403
PlantCyc ID
UNPD ID	UNPD164684
Coconut ID	CNP0321644
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)	1
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	207.315
Computed dipole moment(dipole)	3.55
Total solvent accessible surface area (SASA)	440.722
Hydrophobic component of SASA (FOSA)	392.092
Hydrophilic component of SASA (FISA)	48.63
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	763.783
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.016496
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.916881
Predicted polarizability in cubic angstroms (QPpolrz)	24.413
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.932
Predicted octanol/gas partition coefficient (QPlogPoct)	9.622
Predicted water/gas partition coefficient (QPlogPw)	5.05
Predicted octanol/water partition coefficient (QPlogPo/w)	1.466
Predicted aqueous solubility (QPlogS)	-1.255
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.643
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.603
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	854.357
Predicted brain/blood partition coefficient (QPlogBB)	0.576
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	461.679
Predicted skin permeability, log Kp (QPlogKp)	-4.478
PM3 calculated ionization potential (IP(ev))	9.204
PM3 calculated electron affinity (EA(eV))	-0.655
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.235
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.003
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)	33.79
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
P31213	SRD5A2	Steroid 5-alpha-reductase 2	T71390	SwissTargetPrediction
P32297	CHRNA3	Neuronal acetylcholine receptor; alpha3/beta4	T74166	SwissTargetPrediction
Q01959	SLC6A3	Dopamine transporter	T55959	SwissTargetPrediction

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
T71390	DI0348	Prostate hyperplasia	[ICD-11: GA90]	P31213	SRD5A2
T74166	DI0105	Cough	[ICD-11: MD12]	P32297	CHRNA3
T55959	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	Q01959	SLC6A3
T55959	DI0051	Bipolar disorder	[ICD-11: 6A60]	Q01959	SLC6A3
T55959	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	Q01959	SLC6A3
T55959	DI0290	Narcolepsy	[ICD-11: 7A20]	Q01959	SLC6A3
T55959	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q01959	SLC6A3
T55959	DI0331	Parkinsonism	[ICD-11: 8A00]	Q01959	SLC6A3