Compound ID	CDAMM00991
Common name	3-Oxoglutaric acid
IUPAC name	3-oxopentanedioic acid
Molecular formula	C₅H₆O₅

Experimental data

Retention time	17.53
Adduct	[M+H]+
Actual mz	147.03
Theoretical mz	147.029
Error	2.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7351

Identifiers and class information

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

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0013701
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:88950
Pubchem Compound ID	68328
PlantCyc ID	CPD-9778
UNPD ID
Coconut ID	CNP0280291
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	146.099
Computed dipole moment(dipole)	8.319
Total solvent accessible surface area (SASA)	320.057
Hydrophobic component of SASA (FOSA)	86.369
Hydrophilic component of SASA (FISA)	233.687
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	489.598
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.141357
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.938637
Predicted polarizability in cubic angstroms (QPpolrz)	10.871
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.608
Predicted octanol/gas partition coefficient (QPlogPoct)	7.385
Predicted water/gas partition coefficient (QPlogPw)	5.136
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.045
Predicted aqueous solubility (QPlogS)	0.383
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.32
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	1.09
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.864
Predicted brain/blood partition coefficient (QPlogBB)	-1.446
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.973
Predicted skin permeability, log Kp (QPlogKp)	-5.442
PM3 calculated ionization potential (IP(ev))	11.199
PM3 calculated electron affinity (EA(eV))	0.749
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.523
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	37.19
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)	125.502
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P24046	GABRR1	GABA receptor rho-1 subunit	T99665	SEA
O75899	GABBR2	GABA-B receptor	T42446	SEA
P48066	SLC6A11	GABA transporter 3	T38200	SEA
O75899	GABBR2	GABA-B receptor	T42446	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SwissTargetPrediction and SEA
Q6B0I6	KDM4D	Lysine-specific demethylase 4D	T17036	SEA
Q9Y4C1	KDM3A	Lysine-specific demethylase 3A	T25362	SEA
O15054	KDM6B	Lysine-specific demethylase 6B	T56057	SEA
P04035	HMGCR	HMG-CoA reductase	T53585	SwissTargetPrediction
P41229	KDM5C	Lysine-specific demethylase 5C	T85540	SEA
Q9Y2K7	KDM2A	Lysine-specific demethylase 2A	T71949	SEA
Q6ZMT4	KDM7A	Lysine-specific demethylase 7A/7B	T18784	SEA
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA
P28476	GABRR2	GABA(A) receptor rho2	T90682	SEA
Q9UN88	GABRQ	GABA(A) receptor theta	T15161	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T42446	DI0117	Depression	[ICD-11: 6A70-6A7Z]	O75899	GABBR2
T42446	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	O75899	GABBR2
T42446	DI0275	Multiple sclerosis	[ICD-11: 8A40]	O75899	GABBR2
T42446	DI0290	Narcolepsy	[ICD-11: 7A20]	O75899	GABBR2
T38200	DI0207	Indeterminate colitis	[ICD-11: DD72]	P48066	SLC6A11
T42446	DI0117	Depression	[ICD-11: 6A70-6A7Z]	O75899	GABBR2
T42446	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	O75899	GABBR2
T42446	DI0275	Multiple sclerosis	[ICD-11: 8A40]	O75899	GABBR2
T42446	DI0290	Narcolepsy	[ICD-11: 7A20]	O75899	GABBR2
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T53585	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P04035	HMGCR
T53585	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P04035	HMGCR
T53585	DI0128	Dyslipidemia	[ICD-11: 5C80-5C81]	P04035	HMGCR
T53585	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P04035	HMGCR
T53585	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P04035	HMGCR
T53585	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P04035	HMGCR
T53585	DI0324	Pain	[ICD-11: MG30-MG3Z]	P04035	HMGCR