[5-Hydroxy-2-(4-hydroxy-3-oxopent-1-enylidene)-1,3,3-trimethylcyclohexyl] acetate

Details

• Internal ID: c4f1535f-8703-41fd-aab2-b6957d40e288
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [5-hydroxy-2-(4-hydroxy-3-oxopent-1-enylidene)-1,3,3-trimethylcyclohexyl] acetate
• InChI: InChI=1S/C16H24O5/c1-10(17)13(20)6-7-14-15(3,4)8-12(19)9-16(14,5)21-11(2)18/h6,10,12,17,19H,8-9H2,1-5H3
• InChI Key: RVQJRQPZVURXGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₅
• Molecular Weight: 296.36 g/mol
• Exact Mass: 296.16237386 g/mol
• Topological Polar Surface Area (TPSA): 83.80 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	98.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.89%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.28%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.54%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.49%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	88.44%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.72%	85.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.83%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.20%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.33%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.13%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.88%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.52%	96.00%

Plants that contains it

• Centaurea aspera

Cross-Links

• PubChem: 162996516
• LOTUS: LTS0193476
• wikiData: Q105246219