Compound ID	CDAMM00771
Common name	Oxoglutaric acid
IUPAC name	2-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	7.1517

Identifiers and class information

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

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0000208
KNApSAcK ID	C00000769
FooDB ID	FDB003361
DrugBank ID
ChEBI ID	CHEBI:16810
Pubchem Compound ID	51
PlantCyc ID	2-KETOGLUTARATE
UNPD ID	UNPD185510
Coconut ID	CNP0115442
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)	2
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)	-2
Molecular weight (mol_MW)	146.099
Computed dipole moment(dipole)	7.604
Total solvent accessible surface area (SASA)	324.722
Hydrophobic component of SASA (FOSA)	68.631
Hydrophilic component of SASA (FISA)	256.091
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	493.097
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.117252
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0261309
Globularity descriptor (glob)	0.929555
Predicted polarizability in cubic angstroms (QPpolrz)	11.011
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.157
Predicted octanol/gas partition coefficient (QPlogPoct)	11.187
Predicted water/gas partition coefficient (QPlogPw)	10.199
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.592
Predicted aqueous solubility (QPlogS)	-0.387
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.406
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.943
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.369
Predicted brain/blood partition coefficient (QPlogBB)	-1.653
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.163
Predicted skin permeability, log Kp (QPlogKp)	-5.855
PM3 calculated ionization potential (IP(ev))	11.04
PM3 calculated electron affinity (EA(eV))	0.813
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.284
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	30.186
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)	127.126
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
Q96KS0	EIT6	HIF-prolyl hydroxylase 1	T53904	SwissTargetPrediction and 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	SEA
Q6B0I6	KDM4D	Lysine-specific demethylase 4D	T17036	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
Q9Y4C1	KDM3A	Lysine-specific demethylase 3A	T25362	SEA
O15054	KDM6B	Lysine-specific demethylase 6B	T56057	SEA
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
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
Q9UN88	GABRQ	GABA(A) receptor theta	T15161	SEA
P78329	CYP4F2	Cytochrome P450 4f	T82604	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA
Q9GZT9	EGLN1	Egl nine homolog 1	T32880	SwissTargetPrediction and SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T53904	DI0010	Acute disease anaemia	[ICD-11: 3A90]	Q96KS0	EIT6
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
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1
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
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2