S-Acetyl dihydroasparagusic acid

Details

• Internal ID: 5d7df9c2-0c30-46e4-b787-0fc8febe9794
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids
• IUPAC Name: 2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
• SMILES (Canonical): CC(=O)SCC(CS)C(=O)O
• SMILES (Isomeric): CC(=O)SCC(CS)C(=O)O
• InChI: InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)
• InChI Key: PXKKBEIPDBKGPW-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₃S₂
• Molecular Weight: 194.30 g/mol
• Exact Mass: 194.00713652 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 0.50

Synonyms

• CHEBI:173932
• DTXSID401244796
• 2-(acetylsulanylmethyl)-3-sulanylpropanoic acid
• 3-(Acetylthio)-2-(mercaptomethyl)propanoic acid
• 38146-83-7

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	92.40%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.87%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.76%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	80.19%	93.31%

Plants that contains it

• Asparagus officinalis

Cross-Links

• PubChem: 85798858
• LOTUS: LTS0155807
• wikiData: Q105216225