6-(1-Acetylethyl)-2-methoxy-2,5-cyclohexadiene-1,4-dione

Details

• Internal ID: d18317b3-f713-4997-aa1f-3133f24f5987
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2-methoxy-6-[(2R)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC(C1=CC(=O)C=C(C1=O)OC)C(=O)C
• SMILES (Isomeric): C[C@H](C1=CC(=O)C=C(C1=O)OC)C(=O)C
• InChI: InChI=1S/C11H12O4/c1-6(7(2)12)9-4-8(13)5-10(15-3)11(9)14/h4-6H,1-3H3/t6-/m0/s1
• InChI Key: RYIGSNBSBGKNIH-LURJTMIESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 0.40

Synonyms

• 155520-94-8
• 6-(1-Acetylethyl)-2-methoxy-2,5-cyclohexadiene-1,4-dione
• (R)-2-Methoxy-6-(1-methyl-2-oxopropyl)-2,5-cyclohexadiene-1,4-dione
• 2-methoxy-6-[(2R)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione
• 2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-(1-methyl-2-oxopropyl)-, (R)-
• DTXSID70165913

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	91.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.92%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.39%	94.45%
CHEMBL2535	P11166	Glucose transporter	81.65%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.39%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21149987
• LOTUS: LTS0065521
• wikiData: Q83035151