(3S)-1-(2,6-dihydroxyphenyl)-3-hydroxybutan-1-one

Details

• Internal ID: 350fd362-84f8-4970-87d2-d13921f2289a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (3S)-1-(2,6-dihydroxyphenyl)-3-hydroxybutan-1-one
• SMILES (Canonical): CC(CC(=O)C1=C(C=CC=C1O)O)O
• SMILES (Isomeric): C[C@@H](CC(=O)C1=C(C=CC=C1O)O)O
• InChI: InChI=1S/C10H12O4/c1-6(11)5-9(14)10-7(12)3-2-4-8(10)13/h2-4,6,11-13H,5H2,1H3/t6-/m0/s1
• InChI Key: SQNDTDKTNPRRBT-LURJTMIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 77.80 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	96.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.29%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.11%	94.73%
CHEMBL2535	P11166	Glucose transporter	83.02%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.60%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.57%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.70%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.30%	99.15%

Plants that contains it

• Aquilaria sinensis
• Erica arborea

Cross-Links

• PubChem: 163079592
• LOTUS: LTS0230826
• wikiData: Q105258188