(1S,2R,3R,4S,5R)-1-amino-8-azabicyclo[3.2.1]octane-2,3,4-triol

Details

• Internal ID: f07baaba-790c-424f-b603-096224e8039b
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (1S,2R,3R,4S,5R)-1-amino-8-azabicyclo[3.2.1]octane-2,3,4-triol
• SMILES (Canonical): C1CC2(C(C(C(C1N2)O)O)O)N
• SMILES (Isomeric): C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)N
• InChI: InChI=1S/C7H14N2O3/c8-7-2-1-3(9-7)4(10)5(11)6(7)12/h3-6,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1
• InChI Key: KBZOEWOSIUJWIO-UOYQFSTFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄N₂O₃
• Molecular Weight: 174.20 g/mol
• Exact Mass: 174.10044231 g/mol
• Topological Polar Surface Area (TPSA): 98.70 Ų
• XlogP: -2.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.08%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.94%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.59%	95.58%
CHEMBL1937	Q92769	Histone deacetylase 2	88.21%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.51%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.29%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.04%	92.94%

Plants that contains it

• Hyoscyamus albus
• Hyoscyamus niger

Cross-Links

• PubChem: 10844965
• LOTUS: LTS0025566
• wikiData: Q105138636