2-Hydroxy-2-(4-hydroxyphenyl)propanoic acid

Details

• Internal ID: 2f9522da-5d12-4857-a0ca-96d97a6da71f
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 2-hydroxy-2-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CC(C1=CC=C(C=C1)O)(C(=O)O)O
• SMILES (Isomeric): CC(C1=CC=C(C=C1)O)(C(=O)O)O
• InChI: InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
• InChI Key: HXIPUYVSSGKLFF-UHFFFAOYSA-N
• Popularity: 280 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.05790880 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.70

Synonyms

• SCHEMBL284962
• CHEMBL448059
• CHEBI:181726
• AKOS010488525

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	92.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.66%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.71%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.64%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.55%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.19%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	82.20%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.04%	99.17%

Plants that contains it

• Aristolochia kaempferi
• Borago officinalis

Cross-Links

• PubChem: 22056978
• LOTUS: LTS0083109
• wikiData: Q105035024