Compound ID	CDAMM02060
Common name	Ketoleucine
IUPAC name	4-methyl-2-oxopentanoic acid
Molecular formula	C₆H₁₀O₃

Experimental data

Retention time	8.49
Adduct	[M+H]+
Actual mz	131.07
Theoretical mz	131.07
Error	5.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7046

Identifiers and class information

Inchi key	BKAJNAXTPSGJCU-UHFFFAOYSA-N
Smiles	O=C(O)C(=O)CC(C)C
Superclass	Organic acids and derivatives
Class	Keto acids and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0000695
KNApSAcK ID	C00019677
FooDB ID	FDB012607
DrugBank ID	DB03229
ChEBI ID	CHEBI:17865
Pubchem Compound ID	70
PlantCyc ID	2K-4CH3-PENTANOATE
UNPD ID	UNPD79880
Coconut ID	CNP0271985
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	3
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	130.143
Computed dipole moment(dipole)	4.221
Total solvent accessible surface area (SASA)	331.636
Hydrophobic component of SASA (FOSA)	191.055
Hydrophilic component of SASA (FISA)	140.58
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	516.539
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0344942
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0120614
Globularity descriptor (glob)	0.938798
Predicted polarizability in cubic angstroms (QPpolrz)	12.592
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.476
Predicted octanol/gas partition coefficient (QPlogPoct)	7.548
Predicted water/gas partition coefficient (QPlogPw)	6.216
Predicted octanol/water partition coefficient (QPlogPo/w)	0.495
Predicted aqueous solubility (QPlogS)	-0.723
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.53
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.715
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	116.513
Predicted brain/blood partition coefficient (QPlogBB)	-0.681
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	61.61
Predicted skin permeability, log Kp (QPlogKp)	-3.822
PM3 calculated ionization potential (IP(ev))	10.806
PM3 calculated electron affinity (EA(eV))	0.53
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.903
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	66.827
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)	74.452
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
P39086	GRIK1	Glutamate receptor ionotropic kainate 1	T73495	SEA
Q13002	GRIK2	Glutamate receptor ionotropic kainate 2	T58178	SEA
Q16478	GRIK5	Glutamate receptor ionotropic kainate 5	T87930	SEA
Q13003	GRIK3	Glutamate receptor ionotropic kainate 3	T68876	SEA
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1