Pestalotionol

Details

• Internal ID: 9a2c6de6-d437-4699-a7a0-5e3b9eaacbe0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)phenyl]ethanone
• SMILES (Canonical): CC1=CC(=C(C(=C1C(=O)C)O)CC=C(C)C)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1C(=O)C)O)CC=C(C)C)O
• InChI: InChI=1S/C14H18O3/c1-8(2)5-6-11-12(16)7-9(3)13(10(4)15)14(11)17/h5,7,16-17H,6H2,1-4H3
• InChI Key: LZVUKJJVOUNEDB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.11%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.36%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.82%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.88%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.99%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.69%	89.34%
CHEMBL4208	P20618	Proteasome component C5	81.94%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.57%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.63%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101905924
• LOTUS: LTS0200199
• wikiData: Q77281331