4,4a,7,8-tetramethyl-8-(3-oxobutyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

Details

• Internal ID: 74b6ef46-8cd8-4665-8fc3-ac3204eec970
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 4,4a,7,8-tetramethyl-8-(3-oxobutyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
• InChI: InChI=1S/C18H28O2/c1-12-6-8-18(5)13(2)10-15(20)11-16(18)17(12,4)9-7-14(3)19/h10,12,16H,6-9,11H2,1-5H3
• InChI Key: CIUORYCGUNFGHQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₂
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.61%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.88%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.90%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.67%	86.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.54%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.65%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.40%	94.45%

Plants that contains it

• Ageratina adenophora

Cross-Links

• PubChem: 162873498
• LOTUS: LTS0078724
• wikiData: Q104960418