(2R)-2,3-Dihydroxypropanoic 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	50ab1fe9-6f63-4b57-a90b-03046f91da28
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
IUPAC Name	(2R)-2,3-dihydroxypropanoic acid
SMILES (Canonical)	C(C(C(=O)O)O)O
SMILES (Isomeric)	C([C@H](C(=O)O)O)O
InChI	InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
InChI Key	RBNPOMFGQQGHHO-UWTATZPHSA-N
Popularity	98 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃H₆O₄
Molecular Weight	106.08 g/mol
Exact Mass	106.02660867 g/mol
Topological Polar Surface Area (TPSA)	77.80 Å²
XlogP	-1.50
Atomic LogP (AlogP)	-1.58
H-Bond Acceptor	3
H-Bond Donor	3
Rotatable Bonds	2

Synonyms

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(2R)-2,3-DIHYDROXYPROPANOIC ACID

glycerate

6000-40-4

Glyceric acid, D-

Glyceric acid, (2R)-

Glyceric acid, D(-)-form

(R)-2,3-dihydroxypropanoic acid

(R)-glycerate

UNII-19D9ZZX4MH

19D9ZZX4MH

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	+	0.6130	61.30%
Caco-2	-	0.9444	94.44%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7177	71.77%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9610	96.10%
OATP1B3 inhibitior	+	0.9109	91.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9585	95.85%
P-glycoprotein inhibitior	-	0.9871	98.71%
P-glycoprotein substrate	-	0.9947	99.47%
CYP3A4 substrate	-	0.8012	80.12%
CYP2C9 substrate	-	0.6069	60.69%
CYP2D6 substrate	-	0.8641	86.41%
CYP3A4 inhibition	-	0.9347	93.47%
CYP2C9 inhibition	-	0.9626	96.26%
CYP2C19 inhibition	-	0.9659	96.59%
CYP2D6 inhibition	-	0.9589	95.89%
CYP1A2 inhibition	-	0.9048	90.48%
CYP2C8 inhibition	-	0.9972	99.72%
CYP inhibitory promiscuity	-	0.9846	98.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.8047	80.47%
Eye corrosion	-	0.9701	97.01%
Eye irritation	+	0.9629	96.29%
Skin irritation	-	0.5740	57.40%
Skin corrosion	-	0.8916	89.16%
Ames mutagenesis	-	0.8670	86.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.8081	80.81%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9432	94.32%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6185	61.85%
Acute Oral Toxicity (c)	IV	0.5061	50.61%
Estrogen receptor binding	-	0.9308	93.08%
Androgen receptor binding	-	0.8782	87.82%
Thyroid receptor binding	-	0.8469	84.69%
Glucocorticoid receptor binding	-	0.9138	91.38%
Aromatase binding	-	0.8771	87.71%
PPAR gamma	-	0.8184	81.84%
Honey bee toxicity	-	0.9185	91.85%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.9316	93.16%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4523454	Q9H255	Olfactory receptor 51E2	1.9 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.87%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.08%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.21%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.85%	99.17%

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.

Artemisia pedemontana subsp. assoana

Astragalus sempervirens

Calostephane divaricata