2,3-Dihydroxybutanedioic 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	22579e8a-e958-417f-a440-1b9531128f26
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
IUPAC Name	2,3-dihydroxybutanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)
InChI Key	FEWJPZIEWOKRBE-UHFFFAOYSA-N
Popularity	12,075 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₆O₆
Molecular Weight	150.09 g/mol
Exact Mass	150.01643791 g/mol
Topological Polar Surface Area (TPSA)	115.00 Å²
XlogP	-1.90
Atomic LogP (AlogP)	-2.12
H-Bond Acceptor	4
H-Bond Donor	4
Rotatable Bonds	3

Synonyms

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DL-Tartaric acid

tartaric acid

2,3-Dihydroxybutanedioic acid

526-83-0

133-37-9

Racemic acid

Uvic acid

Traubensaure

Racemic tartaric acid

DL-Tartrate

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	-	0.5220	52.20%
Caco-2	-	0.9768	97.68%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7202	72.02%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9748	97.48%
OATP1B3 inhibitior	+	0.9661	96.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9812	98.12%
P-glycoprotein inhibitior	-	0.9755	97.55%
P-glycoprotein substrate	-	0.9977	99.77%
CYP3A4 substrate	-	0.8263	82.63%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.8884	88.84%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9695	96.95%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.9357	93.57%
CYP2C8 inhibition	-	0.9969	99.69%
CYP inhibitory promiscuity	-	0.9877	98.77%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6296	62.96%
Carcinogenicity (trinary)	Non-required	0.7788	77.88%
Eye corrosion	-	0.9886	98.86%
Eye irritation	+	0.6353	63.53%
Skin irritation	+	0.5301	53.01%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8485	84.85%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6175	61.75%
skin sensitisation	-	0.9377	93.77%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.4609	46.09%
Acute Oral Toxicity (c)	III	0.8267	82.67%
Estrogen receptor binding	-	0.8274	82.74%
Androgen receptor binding	-	0.8527	85.27%
Thyroid receptor binding	-	0.7707	77.07%
Glucocorticoid receptor binding	-	0.7731	77.31%
Aromatase binding	-	0.8169	81.69%
PPAR gamma	-	0.7357	73.57%
Honey bee toxicity	-	0.9185	91.85%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.9700	97.00%
Fish aquatic toxicity	-	0.6079	60.79%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.77%	96.09%

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.

Cissus quadrangularis

Hyacinthoides non-scripta

Morus nigra

Parasenecio hastatus

Parthenocissus quinquefolia

Plantago major

Pogostemon cablin

Punica granatum