L-gamma-Glutamyl-S-allylthio-L-cysteine

Details

• Internal ID: 5e07b2ef-3a78-455b-b77f-77d8d294b470
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-amino-5-[[1-carboxy-2-(prop-2-enyldisulfanyl)ethyl]amino]-5-oxopentanoic acid
• SMILES (Canonical): C=CCSSCC(C(=O)O)NC(=O)CCC(C(=O)O)N
• SMILES (Isomeric): C=CCSSCC(C(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C11H18N2O5S2/c1-2-5-19-20-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)
• InChI Key: VTEHWEWRSAXLHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈N₂O₅S₂
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.06571403 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: -2.80

Synonyms

• 94504-37-7
• CHEBI:168042
• N-?-Glutamyl-S-(allylthio)cysteine
• AKOS040734053
• 2-amino-5-[[1-carboxy-2-(prop-2-enyldisulanyl)ethyl]amino]-5-oxopentanoic acid
• 2-amino-5-[[1-carboxy-2-(prop-2-enyldisulfanyl)ethyl]amino]-5-oxopentanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.75%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.27%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	95.66%	92.29%
CHEMBL221	P23219	Cyclooxygenase-1	94.75%	90.17%
CHEMBL236	P41143	Delta opioid receptor	93.04%	99.35%
CHEMBL2581	P07339	Cathepsin D	91.70%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.17%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.07%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	87.55%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.65%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	86.62%	90.20%
CHEMBL233	P35372	Mu opioid receptor	86.51%	97.93%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.53%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.45%	89.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.66%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.51%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.08%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.37%	95.17%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 131752387
• LOTUS: LTS0239254
• wikiData: Q105292688