1-(3-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one

Details

• Internal ID: 5a395467-34ce-4ab4-b1c6-e512f96e09c9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
• IUPAC Name: 1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
• SMILES (Canonical): CC=CC(=O)C1=C(C(CCC1(C)C)O)C
• SMILES (Isomeric): CC=CC(=O)C1=C(C(CCC1(C)C)O)C
• InChI: InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3
• InChI Key: NOORESDHJXLGAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.08%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.11%	94.45%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.06%	97.47%
CHEMBL221	P23219	Cyclooxygenase-1	82.96%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	81.37%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.37%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.25%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.16%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.17%	100.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 517795
• LOTUS: LTS0025877
• wikiData: Q105182685