3-Hydroxypyruvic acid

Details

• Internal ID: c2884b02-af0f-4186-a9b1-dfc58a64bdc4
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: 3-hydroxy-2-oxopropanoic acid
• SMILES (Canonical): C(C(=O)C(=O)O)O
• SMILES (Isomeric): C(C(=O)C(=O)O)O
• InChI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
• InChI Key: HHDDCCUIIUWNGJ-UHFFFAOYSA-N
• Popularity: 323 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₄O₄
• Molecular Weight: 104.06 g/mol
• Exact Mass: 104.01095860 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -1.37
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 3-Hydroxypyruvic acid
• 3-Hydroxy-2-oxopropanoic acid
• 1113-60-6
• hydroxypyruvate
• beta-Hydroxypyruvate
• beta-Hydroxypyruvic acid
• 934B2KHY0S
• CHEBI:30841
• 3-Hydroxypyruvic Acid-13C2
• OH-pyruvate
• OH-pyr
• 3PY
• 131000-16-3
• beta-Hydroxypyruvic acid;3-Hydroxypyruvic acid
• UNII-934B2KHY0S
• 4mfe
• beta-Hydoxypyruvic acid
• beta -hydroxypyruvic acid
• beta-hydroxy pyruvic acid
• SCHEMBL60708
• 3-Hydroxy-2-oxopropanoicacid
• PYRUVIC ACID, HYDROXY-
• CHEMBL1230192
• FEMA NO. 3843
• DTXSID40149588
• .BETA.-HYDROXYPYRUVIC ACID
• Propanoic acid, 3-hydroxy-2-oxo-
• 2-OXO-3-HYDROXYPROPIONIC ACID
• AKOS006378194
• DB02951
• MS-22731
• -Hydroxypyruvic acid;3-Hydroxypyruvic acid
• HY-113013
• CS-0059352
• 3-HYDROXY-2-OXOPROPANOIC ACID [FHFI]
• C00168
• J-002568
• Q2823271
• beta-Hydroxypyruvic acid, >=95.0% (dry substance, T)
• 57F62DB6-3E65-46D6-9D9D-F816E2D838C7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5486	54.86%
Caco-2	-	0.7500	75.00%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7821	78.21%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9634	96.34%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9566	95.66%
P-glycoprotein inhibitior	-	0.9814	98.14%
P-glycoprotein substrate	-	0.9946	99.46%
CYP3A4 substrate	-	0.8192	81.92%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	-	0.9348	93.48%
CYP2C9 inhibition	-	0.9430	94.30%
CYP2C19 inhibition	-	0.9542	95.42%
CYP2D6 inhibition	-	0.9581	95.81%
CYP1A2 inhibition	-	0.9411	94.11%
CYP2C8 inhibition	-	0.9918	99.18%
CYP inhibitory promiscuity	-	0.9803	98.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7676	76.76%
Carcinogenicity (trinary)	Non-required	0.7935	79.35%
Eye corrosion	-	0.8346	83.46%
Eye irritation	+	0.9918	99.18%
Skin irritation	-	0.6068	60.68%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8400	84.00%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.9561	95.61%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5557	55.57%
Acute Oral Toxicity (c)	III	0.5627	56.27%
Estrogen receptor binding	-	0.9436	94.36%
Androgen receptor binding	-	0.8833	88.33%
Thyroid receptor binding	-	0.8403	84.03%
Glucocorticoid receptor binding	-	0.9174	91.74%
Aromatase binding	-	0.8434	84.34%
PPAR gamma	-	0.8898	88.98%
Honey bee toxicity	-	0.9697	96.97%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.8760	87.60%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4523454	Q9H255	Olfactory receptor 51E2	420 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.35%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 964
• LOTUS: LTS0022279
• wikiData: Q2823271