Glutamyltyrosine

Details

• Internal ID: dc2212d4-872d-49a4-9a87-ad3867c91f67
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives
• IUPAC Name: (2S)-2-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1
• InChI Key: VVLXCWVSSLFQDS-QWRGUYRKSA-N
• Popularity: 52 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

• 7432-23-7
• Glutyrosine
• Gamma-glutamyl-L-tyrosine
• (2S)-2-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• (2S)-2-AMINO-4-{[(1S)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}BUTANOIC ACID
• (2S)-2-amino-4-(((1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl)carbamoyl)butanoic acid
• (2S)-2-amino-5-(((1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl)amino)-5-oxopentanoic acid
• RefChem:142329
• 231-076-5
• Glutamyltyrosine
• H-gamma-Glu-Tyr-OH
• H-Glu(Tyr-OH)-OH
• gamma-GLU-TYR
• N-L-gamma-Glutamyl-L-tyrosine
• H-?-Glu-Tyr-OH
• H-|A-Glu-Tyr-OH
• EINECS 231-076-5
• MFCD00037212
• H--Glu-Tyr-OH
• N-gamma-Glutamyltyrosine
• L-gamma-glutamyl-L-tyrosine
• SCHEMBL159887
• orb1944613
• CHEBI:82969
• DTXSID00995841
• (S)-2-Amino-5-(((S)-1-carboxy-2-(4-hydroxyphenyl)ethyl)amino)-5-oxopentanoic acid
• HY-P4633
• DA-64143
• FG108042
• CS-0655431
• NS00046054
• N-(4-Amino-4-carboxy-1-hydroxybutylidene)tyrosine
• Q27156509
• N-[(4S)-4-Amino-4-carboxy-1-hydroxybutylidene]-L-tyrosine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8384	83.84%
Caco-2	-	0.9181	91.81%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8146	81.46%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9193	91.93%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9072	90.72%
BSEP inhibitior	-	0.8546	85.46%
P-glycoprotein inhibitior	-	0.9472	94.72%
P-glycoprotein substrate	-	0.8329	83.29%
CYP3A4 substrate	-	0.6019	60.19%
CYP2C9 substrate	-	0.6480	64.80%
CYP2D6 substrate	-	0.7407	74.07%
CYP3A4 inhibition	-	0.9016	90.16%
CYP2C9 inhibition	-	0.9611	96.11%
CYP2C19 inhibition	-	0.9047	90.47%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	-	0.9580	95.80%
CYP2C8 inhibition	-	0.7762	77.62%
CYP inhibitory promiscuity	-	0.9846	98.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8311	83.11%
Carcinogenicity (trinary)	Non-required	0.7096	70.96%
Eye corrosion	-	0.9946	99.46%
Eye irritation	-	0.9940	99.40%
Skin irritation	-	0.8357	83.57%
Skin corrosion	-	0.9175	91.75%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6876	68.76%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5110	51.10%
skin sensitisation	-	0.8980	89.80%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8505	85.05%
Acute Oral Toxicity (c)	III	0.6882	68.82%
Estrogen receptor binding	+	0.6295	62.95%
Androgen receptor binding	-	0.5953	59.53%
Thyroid receptor binding	-	0.6963	69.63%
Glucocorticoid receptor binding	+	0.6227	62.27%
Aromatase binding	-	0.6105	61.05%
PPAR gamma	-	0.5525	55.25%
Honey bee toxicity	-	0.9320	93.20%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.6088	60.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.39%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.59%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	97.56%	90.20%
CHEMBL4040	P28482	MAP kinase ERK2	95.65%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	95.25%	92.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.38%	94.45%
CHEMBL236	P41143	Delta opioid receptor	91.56%	99.35%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.63%	97.23%
CHEMBL233	P35372	Mu opioid receptor	88.45%	97.93%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	88.38%	82.86%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.24%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.25%	90.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.11%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.94%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.93%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.64%	97.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.53%	99.15%
CHEMBL2514	O95665	Neurotensin receptor 2	85.48%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.09%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.76%	95.56%
CHEMBL3891	P07384	Calpain 1	82.37%	93.04%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.65%	96.95%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.23%	85.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.95%	91.19%

Plants that contains it

• Psophocarpus tetragonolobus

Cross-Links

• PubChem: 94340
• LOTUS: LTS0253062
• wikiData: Q27156509