3-Acetoxy-6-hydroxytropane

Details

• Internal ID: 8eaa7e2f-af0f-4da0-98ce-43adda6decbd
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) acetate
• SMILES (Canonical): CC(=O)OC1CC2CC(C(C1)N2C)O
• SMILES (Isomeric): CC(=O)OC1CC2CC(C(C1)N2C)O
• InChI: InChI=1S/C10H17NO3/c1-6(12)14-8-3-7-4-10(13)9(5-8)11(7)2/h7-10,13H,3-5H2,1-2H3
• InChI Key: IQJHMKLTWPJIHO-UHFFFAOYSA-N
• Popularity: 1 reference 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-Acetoxy-8-methyl-8-azabicyclo[3.2.1]octane-6-ol
• 54725-46-1
• IQJHMKLTWPJIHO-UHFFFAOYSA-N
• 8-Azabicyclo[3.2.1]octane-3,6-diol, 8-methyl-, 3-acetate
• 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-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	97.78%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.26%	97.21%
CHEMBL2581	P07339	Cathepsin D	91.10%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.57%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.05%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.41%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.02%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.73%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.46%	85.14%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	83.01%	100.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.46%	95.71%

Plants that contains it

• Brugmansia arborea
• Datura stramonium

Cross-Links

• PubChem: 565059
• LOTUS: LTS0180942
• wikiData: Q104375382