Homoanatoxin

Details

• Internal ID: 7b122f78-535c-4f40-9228-aa4c6b48ed41
• Taxonomy: Alkaloids and derivatives > Anatoxins
• IUPAC Name: 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]propan-1-one
• InChI: InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1
• InChI Key: VVMQRZZXKNDPOT-PSASIEDQSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO
• Molecular Weight: 179.26 g/mol
• Exact Mass: 179.131014166 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 1.30

Synonyms

• Homoantx
• 142926-86-1
• 2-(Propan-1-oxo-1-yl)-9-azabicyclo(4.2.1)non-2-ene
• 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]propan-1-one
• 1-((1R,6R)-9-azabicyclo(4.2.1)non-2-en-2-yl)propan-1-one
• RefChem:923039
• Homoanatoxin-a
• Homoanatoxin a
• SCHEMBL30534203
• DTXSID00931683
• CHEBI:219576
• (1R)-1-(9-Azabicyclo(4.2.1)non-2-en-2-yl)-1-propanone
• 1-Propanone, 1-(9-azabicyclo(4.2.1)non-2-en-2-yl)-, (1R)-

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	97.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.62%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.32%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.84%	83.82%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	86.16%	94.55%
CHEMBL2581	P07339	Cathepsin D	85.35%	98.95%
CHEMBL4208	P20618	Proteasome component C5	85.15%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.63%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.40%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.26%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 126727
• LOTUS: LTS0084365
• wikiData: Q82907268