Compound ID	CDAMM02168
Common name	Kuraramine
IUPAC name	6-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-1H-pyridin-2-one
Molecular formula	C₁₂H₁₈N₂O₂

Experimental data

Retention time	6.02
Adduct	[M+H]+
Actual mz	223.144
Theoretical mz	223.144
Error	0.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.494

Identifiers and class information

Inchi key	CUHBAHMWNDOHGZ-NLJMKPLXNA-N
Smiles	O=C1C=CC=C(N1)C2CN(C)CC(CO)C2
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00007783
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	6325429
PlantCyc ID
UNPD ID	UNPD164375
Coconut ID	CNP0319154
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	222.286
Computed dipole moment(dipole)	7.875
Total solvent accessible surface area (SASA)	464.152
Hydrophobic component of SASA (FOSA)	237.697
Hydrophilic component of SASA (FISA)	123.191
Pie component of the SASA (PISA)	103.264
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	784.7
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.2
Free energy of solvation of dipole (dip^2/V)	0.0790281
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0188906
Globularity descriptor (glob)	0.886423
Predicted polarizability in cubic angstroms (QPpolrz)	24.952
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.624
Predicted octanol/gas partition coefficient (QPlogPoct)	15.163
Predicted water/gas partition coefficient (QPlogPw)	10.971
Predicted octanol/water partition coefficient (QPlogPo/w)	0.375
Predicted aqueous solubility (QPlogS)	-1.307
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.821
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.588
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	167.717
Predicted brain/blood partition coefficient (QPlogBB)	-0.204
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	79.449
Predicted skin permeability, log Kp (QPlogKp)	-5.297
PM3 calculated ionization potential (IP(ev))	8.755
PM3 calculated electron affinity (EA(eV))	0.111
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.398
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	68.954
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)	69.373
Number of nitrogen and oxygen atoms (#NandO)	4
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
Q9ULD4	KIAA1286	Bromodomain and PHD finger containing 3	T27466	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names