4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one

Details

• Internal ID: 4e9b801e-6345-4021-bb0a-29d601eb0d05
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one
• SMILES (Canonical): CC(=O)C1C2CC(=O)CC2(CCCC1(C)C)C
• SMILES (Isomeric): CC(=O)C1C2CC(=O)CC2(CCCC1(C)C)C
• InChI: InChI=1S/C15H24O2/c1-10(16)13-12-8-11(17)9-15(12,4)7-5-6-14(13,2)3/h12-13H,5-9H2,1-4H3
• InChI Key: MMKGCZLPPJRCFV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.90

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.58%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.97%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.90%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.03%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	80.78%	97.05%

Plants that contains it

• Artemisia filifolia

Cross-Links

• PubChem: 162964699
• LOTUS: LTS0069071
• wikiData: Q105167828