3-(2,3-Dihydroxyphenoxy)-butanoic acid

Details

• Internal ID: 7c9662d0-e360-47cf-bc14-fcbd62b45e0d
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3-(2,3-dihydroxyphenoxy)butanoic acid
• SMILES (Canonical): CC(CC(=O)O)OC1=CC=CC(=C1O)O
• SMILES (Isomeric): CC(CC(=O)O)OC1=CC=CC(=C1O)O
• InChI: InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)
• InChI Key: RDKUKASDVXOIBR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₅
• Molecular Weight: 212.20 g/mol
• Exact Mass: 212.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 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
CHEMBL2581	P07339	Cathepsin D	98.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.52%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.25%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.85%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.65%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.36%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	82.74%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.72%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.09%	93.56%

Plants that contains it

• Erica arborea

Cross-Links

• PubChem: 42605052
• LOTUS: LTS0077799
• wikiData: Q77368761