8-Azabicyclo[3.2.1]octane-3,6-diol, diacetate (ester)

Details

• Internal ID: 1bf4f5fe-6754-4983-a9e9-0cec3f499d0c
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) acetate
• SMILES (Canonical): CC(=O)OC1CC2CC(C(C1)N2C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1CC2CC(C(C1)N2C)OC(=O)C
• InChI: InChI=1S/C12H19NO4/c1-7(14)16-10-4-9-5-12(17-8(2)15)11(6-10)13(9)3/h9-12H,4-6H2,1-3H3
• InChI Key: ZBNGGJNWFWYOJK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₉NO₄
• Molecular Weight: 241.28 g/mol
• Exact Mass: 241.13140809 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.90

Synonyms

• 8-Azabicyclo[3.2.1]octane-3,6-diol, diacetate (ester)
• ZBNGGJNWFWYOJK-UHFFFAOYSA-N
• BDBM50475447
• 3-(Acetyloxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-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	97.57%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.17%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.41%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.86%	97.21%
CHEMBL2581	P07339	Cathepsin D	89.51%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.31%	94.45%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	84.11%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.89%	96.95%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 565072
• LOTUS: LTS0149412
• wikiData: Q105370725