4-(3-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one

Details

• Internal ID: 45f7c9e1-5360-4c8d-b35a-eff967ef35ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
• SMILES (Canonical): CC1=C(C(CCC1O)(C)C)C=CC(=O)C
• SMILES (Isomeric): CC1=C(C(CCC1O)(C)C)C=CC(=O)C
• InChI: InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3
• InChI Key: LICNQDPDQQOXCU-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: 1.40

Synonyms

• 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
• DTXSID20708556
• LICNQDPDQQOXCU-UHFFFAOYSA-N
• 1-(2,6,6,-trimethyl-3-hydroxy-1-cyclohexen-1-yl)-3-oxo-1-butene
• 4-(2,6,6-trimethyl-3-hydroxy-cyclohex-1-en-1-yl)-but-3-en-2-one

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
CHEMBL1937	Q92769	Histone deacetylase 2	88.71%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.01%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.88%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.79%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.70%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.72%	93.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.71%	92.94%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 54034727
• LOTUS: LTS0170831
• wikiData: Q82642956