Compound ID	CDAMM00300
Common name	2-Oxo-4-methylthiobutanoic acid
IUPAC name	4-methylsulfanyl-2-oxobutanoic acid
Molecular formula	C₅H₈O₃S

Experimental data

Retention time	57.888
Adduct	[M+H]+
Actual mz	149.023
Theoretical mz	149.027
Error	23.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.16

Identifiers and class information

Inchi key	SXFSQZDSUWACKX-UHFFFAOYSA-N
Smiles	O=C(O)C(=O)CCSC
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Pedalium murex L.

Phyllanthus urinaria L.

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0001553
KNApSAcK ID	C00007474
FooDB ID	FDB011626
DrugBank ID	DB02238
ChEBI ID	CHEBI:16723
Pubchem Compound ID	473
PlantCyc ID	CPD-479
UNPD ID
Coconut ID
LipidMAPS ID	LMFA01060170
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	4
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	148.176
Computed dipole moment(dipole)	4.58
Total solvent accessible surface area (SASA)	348.612
Hydrophobic component of SASA (FOSA)	157.178
Hydrophilic component of SASA (FISA)	148.211
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	43.223
Total solvent accesible volume (volume)	534.034
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0392765
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0129083
Globularity descriptor (glob)	0.913137
Predicted polarizability in cubic angstroms (QPpolrz)	12.65
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.751
Predicted octanol/gas partition coefficient (QPlogPoct)	8.076
Predicted water/gas partition coefficient (QPlogPw)	6.596
Predicted octanol/water partition coefficient (QPlogPo/w)	0.515
Predicted aqueous solubility (QPlogS)	-0.893
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.672
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.13
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	98.632
Predicted brain/blood partition coefficient (QPlogBB)	-0.757
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	88.761
Predicted skin permeability, log Kp (QPlogKp)	-3.867
PM3 calculated ionization potential (IP(ev))	9.197
PM3 calculated electron affinity (EA(eV))	0.754
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.991
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	65.651
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)	76.2
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1