1-(9-Azabicyclo(4.2.1)non-2-en-2-yl)ethanone

Details

• Internal ID: 6d3e94f3-d09e-484a-a1c3-850dc05e903d
• Taxonomy: Alkaloids and derivatives > Anatoxins
• IUPAC Name: 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone
• InChI: InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3
• InChI Key: SGNXVBOIDPPRJJ-UHFFFAOYSA-N
• Popularity: 152 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅NO
• Molecular Weight: 165.23 g/mol
• Exact Mass: 165.115364102 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 0.80

Synonyms

• 85514-42-7
• DTXSID301338831
• 1-(9-azabicyclo(4.2.1)non-2-en-2-yl)ethanone
• RefChem:1054570
• DTXCID60815278
• CHEMBL25619
• 2-acetyl-9-azabicyclo[4.2.1]non-2-ene
• AC1L8S0X
• (+)-Anatoxin
• Anatoxin-A,(+)
• SureCN160708
• SCHEMBL160708
• CHEBI:2706
• BDBM50023330
• NCGC00162392-01
• NCGC00162392-02
• 2-acetyl-9-azabicyclo [4.2.1]non-2-ene
• 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)-ethanone
• Q3303006
• 1-(9-Aza-bicyclo[4.2.1]non-2-en-2-yl)-ethanone
• Ethanone,1-(9-azabicyclo[4.2.1]non-2-en-2-yl)-(9ci)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	91 nM	Ki	via Super-PRED
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	0.34 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.50%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.72%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.12%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.21%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	83.76%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.31%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.30%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 431734
• LOTUS: LTS0176948
• wikiData: Q3303006