2-Hydroxy-2-(1-hydroxyethyl)-4-methylpentanoic acid

Details

• Internal ID: c1ac2bf7-1f2d-4275-a639-351265ff994d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: 2-hydroxy-2-(1-hydroxyethyl)-4-methylpentanoic acid
• SMILES (Canonical): CC(C)CC(C(C)O)(C(=O)O)O
• SMILES (Isomeric): CC(C)CC(C(C)O)(C(=O)O)O
• InChI: InChI=1S/C8H16O4/c1-5(2)4-8(12,6(3)9)7(10)11/h5-6,9,12H,4H2,1-3H3,(H,10,11)
• InChI Key: PMKMKKQUJDGCNG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₄
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.10485899 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.40

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%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.58%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.64%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.37%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.15%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.90%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.83%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.31%	96.47%

Plants that contains it

• Anchusa strigosa

Cross-Links

• PubChem: 129716278
• LOTUS: LTS0167574
• wikiData: Q105211538