(1S,2R,3R,5S,6R)-8-azabicyclo[3.2.1]octane-2,3,6-triol

Details

• Internal ID: ba65c862-2f49-413a-8cb8-63e5c3710db6
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (1S,2R,3R,5S,6R)-8-azabicyclo[3.2.1]octane-2,3,6-triol
• SMILES (Canonical): C1C2C(CC(N2)C(C1O)O)O
• SMILES (Isomeric): C1[C@H]2[C@@H](C[C@H](N2)[C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C7H13NO3/c9-5-2-4-7(11)6(10)1-3(5)8-4/h3-11H,1-2H2/t3-,4-,5+,6+,7+/m0/s1
• InChI Key: MOPMNYGCKDMKSI-PAMBMQIZSA-N
• Popularity: 1 reference 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: -1.70

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
CHEMBL3137262	O60341	LSD1/CoREST complex	91.52%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.19%	96.09%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	85.41%	94.55%
CHEMBL226	P30542	Adenosine A1 receptor	82.51%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.18%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.30%	85.14%

Plants that contains it

• Morus alba

Cross-Links

• PubChem: 11030102
• LOTUS: LTS0098382
• wikiData: Q105169056