Prenisteine

Details

• Internal ID: 0e4cfd18-6141-4f3c-bd97-601576e3b107
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives
• IUPAC Name: (2R)-2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid
• SMILES (Canonical): CC(=CCSCC(C(=O)O)N)C
• SMILES (Isomeric): CC(=CCSC[C@@H](C(=O)O)N)C
• InChI: InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
• InChI Key: ULHWZNASVJIOEM-ZETCQYMHSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NO₂S
• Molecular Weight: 189.28 g/mol
• Exact Mass: 189.08234989 g/mol
• Topological Polar Surface Area (TPSA): 88.60 Ų
• XlogP: -1.20

Synonyms

• S-Prenyl-L-cysteine
• 5287-46-7
• Prenisteine [INN]
• Prenisteina
• Prenisteinum
• ITA-275
• 2-Amino-3-prenylthiopropionic acid
• S-(3-Methyl-2-butenyl-L-cysteine)
• 2-Amino-3-prenylmercaptopropionic acid
• 3-((3-Methyl-2-butenyl)thio)-L-alanine
• S-dimethylallyl-L-cysteine
• Prenisteina [Spanish]
• CHEBI:47914
• Prenisteinum [INN-Latin]
• Prenisteina [INN-Spanish]
• S-(3-methylbut-2-en-1-yl)-L-cysteine
• 99TA452185
• (2R)-2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid
• BRN 4307045
• UNII-99TA452185
• L-ALANINE, 3-((3-METHYL-2-BUTENYL)THIO)-
• SCHEMBL1423580
• CHEMBL2105861
• DTXSID60200908
• (2R)-2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid
• AKOS010388974
• CS-0082734
• EN300-1270343
• Q27104600
• Z760035506

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
CHEMBL221	P23219	Cyclooxygenase-1	94.64%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.37%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.34%	92.29%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.68%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	85.67%	95.93%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.39%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.49%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.43%	91.11%

Plants that contains it

• Brassica napus

Cross-Links

• PubChem: 21359
• LOTUS: LTS0269917
• wikiData: Q105006625