(4R)-2-ethyl-4,6,6-trimethylcyclohex-2-en-1-one

Details

• Internal ID: 712daed4-55f7-4d01-b9fc-727f3736d6bd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4R)-2-ethyl-4,6,6-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CCC1=CC(CC(C1=O)(C)C)C
• SMILES (Isomeric): CCC1=C[C@@H](CC(C1=O)(C)C)C
• InChI: InChI=1S/C11H18O/c1-5-9-6-8(2)7-11(3,4)10(9)12/h6,8H,5,7H2,1-4H3/t8-/m0/s1
• InChI Key: CEPKOCWFQKOARE-QMMMGPOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O
• Molecular Weight: 166.26 g/mol
• Exact Mass: 166.135765193 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.93%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.38%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.98%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.77%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.41%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.49%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.86%	100.00%

Plants that contains it

• Backhousia angustifolia

Cross-Links

• PubChem: 162870750
• LOTUS: LTS0138500
• wikiData: Q104955927