1-[2,4-Dihydroxy-6-(4-hydroxybutoxy)phenyl]ethanone

Details

• Internal ID: ebd28e02-884e-4541-988d-c8366634b53a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2,4-dihydroxy-6-(4-hydroxybutoxy)phenyl]ethanone
• SMILES (Canonical): CC(=O)C1=C(C=C(C=C1OCCCCO)O)O
• SMILES (Isomeric): CC(=O)C1=C(C=C(C=C1OCCCCO)O)O
• InChI: InChI=1S/C12H16O5/c1-8(14)12-10(16)6-9(15)7-11(12)17-5-3-2-4-13/h6-7,13,15-16H,2-5H2,1H3
• InChI Key: MWNRQKCSZFAAGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.42%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.57%	96.95%
CHEMBL2581	P07339	Cathepsin D	88.48%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.31%	94.73%
CHEMBL3194	P02766	Transthyretin	87.25%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.02%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.17%	90.00%

Plants that contains it

• Dioscorea bulbifera

Cross-Links

• PubChem: 14236607
• LOTUS: LTS0271911
• wikiData: Q105173678