Asperitaconic acid B

Details

• Internal ID: 7b29f4c8-2649-4d3b-9c6b-573d7f587131
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid
• SMILES (Canonical): CC(=O)OCCCCCCC(C(=C)C(=O)O)C(=O)O
• SMILES (Isomeric): CC(=O)OCCCCCC[C@@H](C(=C)C(=O)O)C(=O)O
• InChI: InChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h11H,1,3-8H2,2H3,(H,15,16)(H,17,18)/t11-/m0/s1
• InChI Key: KGTVAJSWHXHSPP-NSHDSACASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₆
• Molecular Weight: 272.29 g/mol
• Exact Mass: 272.12598835 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.87%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	91.43%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.32%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.69%	97.29%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.16%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.12%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.81%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.34%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.19%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589570
• LOTUS: LTS0128888
• wikiData: Q105140975