S-Allylcysteine

Details

• Internal ID: a0f03941-17ae-49be-9899-f7f74d24be99
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives
• IUPAC Name: (2R)-2-amino-3-prop-2-enylsulfanylpropanoic acid
• SMILES (Canonical): C=CCSCC(C(=O)O)N
• SMILES (Isomeric): C=CCSC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
• InChI Key: ZFAHNWWNDFHPOH-YFKPBYRVSA-N
• Popularity: 424 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₂S
• Molecular Weight: 161.22 g/mol
• Exact Mass: 161.05104977 g/mol
• Topological Polar Surface Area (TPSA): 88.60 Ų
• XlogP: -2.10

Synonyms

• 21593-77-1
• S-Allylcysteine
• (R)-3-(Allylthio)-2-aminopropanoic acid
• L-DEOXYALLIIN
• S-Allyl cysteine
• L-Cysteine, S-2-propenyl-
• allyl-cysteine
• DEOXYALLIIN
• S-prop-2-en-1-yl-L-cysteine
• S-2-propenyl-L-cysteine
• CHEBI:74077
• S-allyl-laevo-cysteine
• 81R3X99M15
• CCRIS 7667
• FEMA NO. 4322
• L-Cysteine, S-2-propen-1-yl
• UNII-81R3X99M15
• 3-(ALLYLTHIO)-L-ALANINE
• DTXSID20894862
• ALANINE, 3-(ALLYLTHIO)-
• S-(2-PROPENYL)-L-CYSTEINE
• NSC 96449
• NSC-96449
• ALANINE, 3-(ALLYLTHIO)-, L-
• L-CYSTEINE, S-2-PROPEN-1-YL-
• (R)-ALLYLTHIO-2-AMINOPROPANOIC ACID
• (2R)-2-amino-3-prop-2-enylsulfanylpropanoic acid
• (2R)-3-(ALLYLTHIO)-2-AMINOPROPANOIC ACID
• (2R)-2-AMINO-3-(PROP-2-EN-1-YLSULFANYL) PROPANOIC ACID
• S-ALLYL-L-CYSTEINE (USP-RS)
• S-ALLYL-L-CYSTEINE [USP-RS]
• (+)-S-ALLYLCYSTEINE
• NSC96449
• (R)-Allylthio-2-aminopropionic Acid
• MFCD00151975
• SCHEMBL119989
• S-ALLYLCYSTEINE [INCI]
• CHEMBL2048654
• ZFAHNWWNDFHPOH-YFKPBYRVSA-N
• DTXCID901324424
• S-ALLYL-L-CYSTEINE [FHFI]
• s4791
• AKOS002683883
• AKOS015839120
• CCG-266290
• CS-W014289
• DS-3406
• HY-W013573
• S-Allyl-L-cysteine, >=98% (HPLC)
• (R)-3-(Allylthio)-2-aminopropanoicacid
• AC-31029
• AM20090195
• F10957
• S-ALLYL-L-CYSTEINE (CONSTITUENT OF GARLIC)
• Q7387047
• S-ALLYL-L-CYSTEINE (CONSTITUENT OF GARLIC) [DSC]
• S-Allyl-L-cysteine, United States Pharmacopeia (USP) Reference Standard
• I3L

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.06%	92.29%
CHEMBL4040	P28482	MAP kinase ERK2	89.10%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.43%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.48%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	84.24%	90.17%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.19%	82.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.37%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.59%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	80.42%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	80.33%	95.93%

Plants that contains it

• Allium sativum
• Allium tuberosum

Cross-Links

• PubChem: 9793905
• LOTUS: LTS0136939
• wikiData: Q7387047