L-threoninate

Details

• Internal ID: 6243b003-8be1-443d-a437-4eba23141982
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2S,3R)-2-amino-3-hydroxybutanoate
• SMILES (Canonical): CC(C(C(=O)[O-])N)O
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)[O-])N)O
• InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1
• InChI Key: AYFVYJQAPQTCCC-GBXIJSLDSA-M
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈NO₃-
• Molecular Weight: 118.11 g/mol
• Exact Mass: 118.050418117 g/mol
• Topological Polar Surface Area (TPSA): 86.40 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -2.56
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Threonine anion
• L-threonine anion
• (2S,3R)-threonine
• L-Threonine, ion(1-)
• CHEBI:32820
• DTXSID001315048
• c0413
• Q27115126
• 68199-29-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9325	93.25%
Caco-2	-	0.9289	92.89%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5179	51.79%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.9720	97.20%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9453	94.53%
P-glycoprotein inhibitior	-	0.9861	98.61%
P-glycoprotein substrate	-	0.9815	98.15%
CYP3A4 substrate	-	0.7665	76.65%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8155	81.55%
CYP3A4 inhibition	-	0.9219	92.19%
CYP2C9 inhibition	-	0.9493	94.93%
CYP2C19 inhibition	-	0.9281	92.81%
CYP2D6 inhibition	-	0.9510	95.10%
CYP1A2 inhibition	-	0.9247	92.47%
CYP2C8 inhibition	-	0.9956	99.56%
CYP inhibitory promiscuity	-	0.9894	98.94%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5149	51.49%
Carcinogenicity (trinary)	Non-required	0.6739	67.39%
Eye corrosion	-	0.9604	96.04%
Eye irritation	+	0.6810	68.10%
Skin irritation	-	0.7083	70.83%
Skin corrosion	-	0.7957	79.57%
Ames mutagenesis	-	0.8054	80.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8601	86.01%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.9775	97.75%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5174	51.74%
Acute Oral Toxicity (c)	III	0.6391	63.91%
Estrogen receptor binding	-	0.9442	94.42%
Androgen receptor binding	-	0.9242	92.42%
Thyroid receptor binding	-	0.8461	84.61%
Glucocorticoid receptor binding	-	0.9047	90.47%
Aromatase binding	-	0.9066	90.66%
PPAR gamma	-	0.8484	84.84%
Honey bee toxicity	-	0.9478	94.78%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.9238	92.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.03%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.15%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.37%	85.14%
CHEMBL2581	P07339	Cathepsin D	82.61%	98.95%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.40%	95.69%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.52%	100.00%

Plants that contains it

• Allium sativum
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Brassica juncea
• Bupleurum chinense
• Bupleurum falcatum
• Bupleurum scorzonerifolium
• Ginkgo biloba
• Sinapis alba
• Tussilago farfara

Cross-Links

• PubChem: 5460797
• NPASS: NPC93617