(s)-3-Hydroxy-4-(4-hydroxyphenyl)butan-2-one

Details

• Internal ID: d8947e4c-bf36-450f-94bc-8840867e6bd0
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: (3S)-3-hydroxy-4-(4-hydroxyphenyl)butan-2-one
• SMILES (Canonical): CC(=O)C(CC1=CC=C(C=C1)O)O
• SMILES (Isomeric): CC(=O)[C@H](CC1=CC=C(C=C1)O)O
• InChI: InChI=1S/C10H12O3/c1-7(11)10(13)6-8-2-4-9(12)5-3-8/h2-5,10,12-13H,6H2,1H3/t10-/m0/s1
• InChI Key: GAIOEEDYZHKHNI-JTQLQIEISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.90

Synonyms

• (s)-3-hydroxy-4-(4-hydroxyphenyl)butan-2-one

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	97.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.66%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.86%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.70%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.60%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.31%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	81.82%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.08%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.13%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.06%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129826049
• LOTUS: LTS0195707
• wikiData: Q105005426