(2R)-2-hydroxy-2-(6-methylsulfanylhexyl)butanedioic acid

Details

• Internal ID: 2edbda78-96ed-400d-863c-026a7667c867
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (2R)-2-hydroxy-2-(6-methylsulfanylhexyl)butanedioic acid
• SMILES (Canonical): CSCCCCCCC(CC(=O)O)(C(=O)O)O
• SMILES (Isomeric): CSCCCCCC[C@@](CC(=O)O)(C(=O)O)O
• InChI: InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-11(16,10(14)15)8-9(12)13/h16H,2-8H2,1H3,(H,12,13)(H,14,15)/t11-/m1/s1
• InChI Key: FEKMFSGDBKSRNR-LLVKDONJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₅S
• Molecular Weight: 264.34 g/mol
• Exact Mass: 264.10314491 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 1.10

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
CHEMBL4040	P28482	MAP kinase ERK2	97.29%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.97%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.59%	99.17%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	82.36%	87.16%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 163068052
• LOTUS: LTS0211345
• wikiData: Q104994003