Isoalliin

Details

• Internal ID: dc1d4cdc-a66c-42ec-8cbe-bccdb3a6e741
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: (2R)-2-amino-3-[(E)-prop-1-enyl]sulfinylpropanoic acid
• SMILES (Canonical): CC=CS(=O)CC(C(=O)O)N
• SMILES (Isomeric): C/C=C/S(=O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1
• InChI Key: OKYHUOHBRKWCQJ-FTJYXMLISA-N
• Popularity: 203 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₃S
• Molecular Weight: 177.22 g/mol
• Exact Mass: 177.04596439 g/mol
• Topological Polar Surface Area (TPSA): 99.60 Ų
• XlogP: -3.40

Synonyms

• 1-PeCSO
• 3836-24-6
• 434322-95-9
• 16718-23-3
• L-Cysteine, S-(1E)-1-propen-1-yl-, S-oxide, [S(R)]-
• S-[(E)-Prop-1-enyl]-L-cysteine S-oxide
• C08295
• CHEMBL464373
• s-propenyl-l-cysteine sulfoxide
• (2R)-2-amino-3-[(E)-prop-1-enyl]sulfinylpropanoic acid
• S-(1-Propenyl)-cysteine sulfoxide
• L-Alanine, 3-(1-propenylsulfinyl)-
• AKOS040732227
• 23315-20-0
• HY-111825
• CS-0092917
• Q1674385
• (2R)-2-Amino-3-((E)-prop-1-en-1-ylsulfinyl)propanoic acid
• (2R)-2-Amino-3-((E)-prop-1-en-1-ylsulfinyl)propanoicacid

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	97.25%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.85%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.27%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.49%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.55%	95.56%

Plants that contains it

• Allium sativum
• Allium ursinum

Cross-Links

• PubChem: 5281112
• LOTUS: LTS0234401
• wikiData: Q1674385