2-(2,6,6-Trimethyl-4-oxocyclohex-2-en-1-yl)acetamide

Details

• Internal ID: ed61fa7a-fc0f-4b57-8df7-27a0b1d28a84
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acetamide
• SMILES (Canonical): CC1=CC(=O)CC(C1CC(=O)N)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC(C1CC(=O)N)(C)C
• InChI: InChI=1S/C11H17NO2/c1-7-4-8(13)6-11(2,3)9(7)5-10(12)14/h4,9H,5-6H2,1-3H3,(H2,12,14)
• InChI Key: VXKIXSZTEOLWMG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO₂
• Molecular Weight: 195.26 g/mol
• Exact Mass: 195.125928785 g/mol
• Topological Polar Surface Area (TPSA): 60.20 Ų
• XlogP: 0.30

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	95.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.90%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.76%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.86%	97.09%
CHEMBL4208	P20618	Proteasome component C5	85.10%	90.00%
CHEMBL2581	P07339	Cathepsin D	84.87%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.58%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.15%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.60%	96.95%

Plants that contains it

• Fissistigma glaucescens

Cross-Links

• PubChem: 129995904
• LOTUS: LTS0056084
• wikiData: Q105298544