2-Methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione

Details

• Internal ID: 40dcd02d-a4c8-4ebb-9795-65302c48a3e3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2-methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
• SMILES (Canonical): CC1=C(C(=O)CC(C1=O)(C)C)OC
• SMILES (Isomeric): CC1=C(C(=O)CC(C1=O)(C)C)OC
• InChI: InChI=1S/C10H14O3/c1-6-8(13-4)7(11)5-10(2,3)9(6)12/h5H2,1-4H3
• InChI Key: ATEVRAIEOLFIJD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.20

Synonyms

• 41654-27-7
• SCHEMBL3154372
• 2-Cyclohexene-1,4-dione, 2-methoxy-3,5,5-trimethyl-
• DTXSID30961877
• ATEVRAIEOLFIJD-UHFFFAOYSA-N
• 2-methoxy-3,5,5-trimethylcyclohex-2-en-1,4-dion

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.24%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.17%	85.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.90%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.87%	99.23%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.91%	82.38%
CHEMBL1937	Q92769	Histone deacetylase 2	80.79%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.36%	86.33%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 38935
• LOTUS: LTS0228612
• wikiData: Q82943404