8-Azabicyclo[3.2.1]octane-1,2,7-triol

Details

• Internal ID: aea1c673-3ae8-490b-81de-7b5615da0171
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: 8-azabicyclo[3.2.1]octane-1,2,7-triol
• SMILES (Canonical): C1CC(C2(C(CC1N2)O)O)O
• SMILES (Isomeric): C1CC(C2(C(CC1N2)O)O)O
• InChI: InChI=1S/C7H13NO3/c9-5-2-1-4-3-6(10)7(5,11)8-4/h4-6,8-11H,1-3H2
• InChI Key: YOBNKFROEGVQPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₃
• Molecular Weight: 159.18 g/mol
• Exact Mass: 159.08954328 g/mol
• Topological Polar Surface Area (TPSA): 72.70 Ų
• XlogP: -1.50

Synonyms

There are no found synonyms.

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
CHEMBL4040	P28482	MAP kinase ERK2	96.75%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.70%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.87%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.59%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.53%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.98%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	85.40%	94.75%
CHEMBL238	Q01959	Dopamine transporter	84.51%	95.88%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.35%	95.58%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.35%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.01%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	80.42%	98.03%

Plants that contains it

• Hyoscyamus niger

Cross-Links

• PubChem: 85271756
• LOTUS: LTS0157692
• wikiData: Q105351225