3-Hydroxy-6-acetoxytropane

Details

• Internal ID: d861dea8-e0a7-4db1-9dc2-2ff0aee706db
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) acetate
• SMILES (Canonical): CC(=O)OC1CC2CC(CC1N2C)O
• SMILES (Isomeric): CC(=O)OC1CC2CC(CC1N2C)O
• InChI: InChI=1S/C10H17NO3/c1-6(12)14-10-4-7-3-8(13)5-9(10)11(7)2/h7-10,13H,3-5H2,1-2H3
• InChI Key: AEVQETQLKSVJET-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₃
• Molecular Weight: 199.25 g/mol
• Exact Mass: 199.12084340 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 0.40

Synonyms

• (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) acetate
• 6-ACETOXYTROPINE
• AEVQETQLKSVJET-UHFFFAOYSA-N
• 3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-6-yl acetate
• 8-Azabicyclo[3.2.1]octane-3,6-diol, 8-methyl-, 6-acetate

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	96.60%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.96%	97.21%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.60%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.10%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.30%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.93%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.36%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.68%	82.69%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 14413733
• LOTUS: LTS0079163
• wikiData: Q104910657