(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione

Details

• Internal ID: 6e1dd8ba-ccac-4b31-a482-9e82fcb8694c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione
• SMILES (Canonical): CC1CC(C(=O)C(C1=O)C(=O)C)(C)C
• SMILES (Isomeric): C[C@@H]1CC(C(=O)[C@@H](C1=O)C(=O)C)(C)C
• InChI: InChI=1S/C11H16O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h6,8H,5H2,1-4H3/t6-,8-/m1/s1
• InChI Key: NZMPUCGPIWVSMA-HTRCEHHLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 1.40

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	94.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.40%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.84%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.49%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.60%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.87%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.22%	95.56%

Plants that contains it

• Backhousia angustifolia

Cross-Links

• PubChem: 162943040
• LOTUS: LTS0176184
• wikiData: Q105188309