4-(3,4-Dihydroxybut-1-enyl)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

Details

• Internal ID: 496a6684-5031-4e4e-97c8-945e50824c6b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(3,4-dihydroxybut-1-enyl)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1(C=CC(CO)O)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC(C1(C=CC(CO)O)O)(C)C
• InChI: InChI=1S/C13H20O4/c1-9-6-11(16)7-12(2,3)13(9,17)5-4-10(15)8-14/h4-6,10,14-15,17H,7-8H2,1-3H3
• InChI Key: CNLCQYMRNGWEJB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₄
• Molecular Weight: 240.29 g/mol
• Exact Mass: 240.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -0.50

Synonyms

• 929881-46-9

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	97.19%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.16%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.25%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.27%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	83.25%	94.75%
CHEMBL4208	P20618	Proteasome component C5	82.95%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.07%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.46%	100.00%

Plants that contains it

• Brucea javanica
• Cucumis sativus

Cross-Links

• PubChem: 124222269
• LOTUS: LTS0145784
• wikiData: Q104965946