Glu-Tyr

Details

• Internal ID: 7891ca6d-524e-4b42-87bd-c629a9135e7e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• SMILES (Canonical): C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CCC(=O)O)N)O
• SMILES (Isomeric): C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O
• InChI: InChI=1S/C14H18N2O6/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1
• InChI Key: YSWHPLCDIMUKFE-QWRGUYRKSA-N
• Popularity: 25 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₂O₆
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.11648630 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -0.30
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

• CHEBI:73513
• (4S)-4-amino-5-(((1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl)amino)-5-oxopentanoic acid
• (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• RefChem:1085829
• H-Glu-Tyr-OH
• 3422-39-7
• L-Glutamyl-L-Tyrosine
• L-alpha-glutamyl-L-tyrosine
• EY dipeptide
• glutamyl-tyrosine
• alpha-Glu-Tyr
• E-Y Dipeptide
• MFCD00063199
• alpha-L-Glu-L-Tyr
• L-Glu-L-Tyr
• L-Glutamyl-L-Tyrosin
• Glutamate Tyrosine dipeptide
• Glutamate-Tyrosine dipeptide
• SCHEMBL159463
• DTXSID90326069
• EY
• HY-P4595
• DA-53975
• FG108041
• L-Tyrosine, L-.alpha.-glutamyl-, monomer
• CS-0655365
• Q27140594
• Melanin synthesized from Glu-Tyr substrate catalyzed by tyrosinase for 40 hrs
• (4S)-4-amino-5-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
• E-Y

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8072	80.72%
Caco-2	-	0.9128	91.28%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7041	70.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9072	90.72%
BSEP inhibitior	-	0.9013	90.13%
P-glycoprotein inhibitior	-	0.9327	93.27%
P-glycoprotein substrate	-	0.7918	79.18%
CYP3A4 substrate	-	0.5777	57.77%
CYP2C9 substrate	-	0.6277	62.77%
CYP2D6 substrate	-	0.7581	75.81%
CYP3A4 inhibition	-	0.9165	91.65%
CYP2C9 inhibition	-	0.9547	95.47%
CYP2C19 inhibition	-	0.9016	90.16%
CYP2D6 inhibition	-	0.9286	92.86%
CYP1A2 inhibition	-	0.9546	95.46%
CYP2C8 inhibition	-	0.8122	81.22%
CYP inhibitory promiscuity	-	0.9814	98.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8122	81.22%
Carcinogenicity (trinary)	Non-required	0.7126	71.26%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.9891	98.91%
Skin irritation	-	0.8267	82.67%
Skin corrosion	-	0.8994	89.94%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7671	76.71%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5087	50.87%
skin sensitisation	-	0.8872	88.72%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8454	84.54%
Acute Oral Toxicity (c)	III	0.6636	66.36%
Estrogen receptor binding	+	0.7415	74.15%
Androgen receptor binding	-	0.5201	52.01%
Thyroid receptor binding	-	0.6529	65.29%
Glucocorticoid receptor binding	+	0.7787	77.87%
Aromatase binding	+	0.5189	51.89%
PPAR gamma	-	0.5990	59.90%
Honey bee toxicity	-	0.9334	93.34%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.7518	75.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.60%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	98.58%	90.20%
CHEMBL4040	P28482	MAP kinase ERK2	95.74%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.63%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.08%	92.29%
CHEMBL221	P23219	Cyclooxygenase-1	93.42%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.60%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	91.64%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.08%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.08%	96.09%
CHEMBL236	P41143	Delta opioid receptor	91.03%	99.35%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.89%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.75%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.74%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.63%	93.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.46%	97.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.19%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.74%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	84.51%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.96%	95.56%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.13%	82.86%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.97%	94.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.63%	96.95%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.51%	85.00%
CHEMBL3891	P07384	Calpain 1	80.77%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 515717
• LOTUS: LTS0196955
• wikiData: Q27140594