8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (1R,2R,3R,4S,5R)-

Details

• Internal ID: 28fda388-eb2a-4335-906a-0bcb229dc856
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (1R,2R,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
• SMILES (Canonical): C1CC2(C(C(C(C1N2)O)O)O)O
• SMILES (Isomeric): C1C[C@]2([C@@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O
• InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6-,7-/m1/s1
• InChI Key: FXFBVZOJVHCEDO-IECVIRLLSA-N
• Popularity: 26 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₄
• Molecular Weight: 175.18 g/mol
• Exact Mass: 175.08445790 g/mol
• Topological Polar Surface Area (TPSA): 93.00 Ų
• XlogP: -2.40

Synonyms

• 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (1R,2R,3R,4S,5R)-
• DTXSID101319081
• BDBM50002857
• AKOS006345680

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
CHEMBL1937	Q92769	Histone deacetylase 2	93.79%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.85%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.52%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.39%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.91%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.19%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.40%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.79%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.57%	92.94%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.33%	90.08%
CHEMBL238	Q01959	Dopamine transporter	80.51%	95.88%

Plants that contains it

• Hyoscyamus niger
• Ipomoea batatas
• Ipomoea carnea
• Mandragora officinarum
• Physalis lagascae

Cross-Links

• PubChem: 10313337
• LOTUS: LTS0144856
• wikiData: Q105003868