O-acetyltropine

Details

• Internal ID: d4f53be8-e844-44bd-ac0b-46c5dc17189d
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2CCC(C1)N2C
• SMILES (Isomeric): CC(=O)OC1C[C@H]2CC[C@@H](C1)N2C
• InChI: InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10?
• InChI Key: MDIDMOWWLBGYPG-ULKQDVFKSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₂
• Molecular Weight: 183.25 g/mol
• Exact Mass: 183.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.30

Synonyms

• Acetyltropine
• 3-Acetyltropine
• 3423-27-6
• 3-Acetoxytropane
• (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl acetate
• [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
• endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol acetate (ester)
• C12453
• Tropyl acetate
• 3b-acetoxytropane
• 3a-acetoxyltropane
• 3-Acetylpseudotropine
• 3.alpha.-Acetoxytropane
• Tropine acetate (ester)
• SCHEMBL7350557
• 8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, acetate (ester), endo-
• SCHEMBL14685648
• CHEBI:31170
• 3-Acetoxytropane (Acetyltropine)
• MDIDMOWWLBGYPG-ILWJIGKKSA-N
• MDIDMOWWLBGYPG-MYJAWHEDSA-N
• MDIDMOWWLBGYPG-ULKQDVFKSA-N
• DTXSID501317613
• Q27114192
• (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 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	97.11%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.85%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.69%	91.19%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	90.12%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.68%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.14%	97.21%
CHEMBL238	Q01959	Dopamine transporter	82.92%	95.88%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.36%	96.95%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.31%	97.53%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.00%	97.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.45%	82.69%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 10559369
• LOTUS: LTS0275908
• wikiData: Q104375400