2-Oxoglutaric Acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	0eb34688-b1d5-417e-8d76-939cdc543af7
Taxonomy	Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives
IUPAC Name	2-oxopentanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
InChI Key	KPGXRSRHYNQIFN-UHFFFAOYSA-N
Popularity	11,111 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₆O₅
Molecular Weight	146.10 g/mol
Exact Mass	146.02152329 g/mol
Topological Polar Surface Area (TPSA)	91.70 Å²
XlogP	-0.90
Atomic LogP (AlogP)	-0.50
H-Bond Acceptor	3
H-Bond Donor	2
Rotatable Bonds	4

Synonyms

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328-50-7

2-oxoglutaric acid

alpha-ketoglutaric acid

2-oxoglutarate

Oxoglutaric acid

a-ketoglutaric acid

2-Oxo-1,5-pentanedioic acid

Pentanedioic acid, 2-oxo-

Alphaketoglutaric acid

oxogluric acid

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5479	54.79%
Caco-2	-	0.6679	66.79%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8424	84.24%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9401	94.01%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9894	98.94%
P-glycoprotein inhibitior	-	0.9861	98.61%
P-glycoprotein substrate	-	0.9923	99.23%
CYP3A4 substrate	-	0.7917	79.17%
CYP2C9 substrate	+	0.6075	60.75%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.9749	97.49%
CYP2C9 inhibition	-	0.9612	96.12%
CYP2C19 inhibition	-	0.9708	97.08%
CYP2D6 inhibition	-	0.9707	97.07%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9901	99.01%
CYP inhibitory promiscuity	-	0.9894	98.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7746	77.46%
Carcinogenicity (trinary)	Non-required	0.7526	75.26%
Eye corrosion	+	0.9086	90.86%
Eye irritation	+	0.9854	98.54%
Skin irritation	-	0.6537	65.37%
Skin corrosion	+	0.8289	82.89%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7556	75.56%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8684	86.84%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.8853	88.53%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6519	65.19%
Acute Oral Toxicity (c)	III	0.6726	67.26%
Estrogen receptor binding	-	0.9381	93.81%
Androgen receptor binding	-	0.8906	89.06%
Thyroid receptor binding	-	0.9134	91.34%
Glucocorticoid receptor binding	-	0.7952	79.52%
Aromatase binding	-	0.8658	86.58%
PPAR gamma	-	0.8952	89.52%
Honey bee toxicity	-	0.9706	97.06%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.8389	83.89%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5697	Q9GZT9	Egl nine homolog 1	900 nM	Kd	via Super-PRED
CHEMBL4040	P28482	MAP kinase ERK2	3981.1 nM	Potency	via CMAUP
CHEMBL4523454	Q9H255	Olfactory receptor 51E2	5.5 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	90.44%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.67%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.23%	99.17%
CHEMBL2581	P07339	Cathepsin D	80.31%	98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Arabidopsis thaliana

Glochidion zeylanicum

Wurfbainia neoaurantiaca