Sinapyl-glutathione

Details

• Internal ID: d3728d73-1138-4b72-a26b-f0555ddd78b3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl]amino]-5-oxopentanoic acid
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)/C=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H29N3O9S/c1-32-15-8-12(9-16(33-2)19(15)28)4-3-7-22-13(21(30)31)5-6-17(25)24-14(11-34)20(29)23-10-18(26)27/h3-4,8-9,13-14,22,28,34H,5-7,10-11H2,1-2H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31)/b4-3+/t13-,14-/m0/s1
• InChI Key: FZAGTHNEJOUFRM-NVFZZLLCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₉N₃O₉S
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.16245068 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: -2.30

Synonyms

There are no found synonyms.

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	99.05%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.28%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.71%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.59%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	95.61%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.68%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.30%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.68%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	89.72%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	88.51%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.89%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.35%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.22%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.97%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.29%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.39%	86.33%

Plants that contains it

• Ananas comosus

Cross-Links

• PubChem: 133083793
• LOTUS: LTS0150984
• wikiData: Q105004833