2-Cyclohexen-1-one, 6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethyl-

Details

• Internal ID: beafa673-d89e-41c2-8aa3-9f95ba8677eb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=C(C(CC(C1=O)O)(C)C)CCO
• SMILES (Isomeric): CC1=C(C(CC(C1=O)O)(C)C)CCO
• InChI: InChI=1S/C11H18O3/c1-7-8(4-5-12)11(2,3)6-9(13)10(7)14/h9,12-13H,4-6H2,1-3H3
• InChI Key: QIOYKXMTBUDZHZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₃
• Molecular Weight: 198.26 g/mol
• Exact Mass: 198.125594432 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.70

Synonyms

• 2-Cyclohexen-1-one, 6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethyl-
• DTXSID50460857

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	93.78%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.03%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	88.45%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.55%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.32%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	83.06%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.95%	100.00%

Plants that contains it

• Robinia pseudoacacia

Cross-Links

• PubChem: 11275637
• LOTUS: LTS0121975
• wikiData: Q82285013