Calystegine B1

Details

• Internal ID: 47cff863-b755-4679-a39b-2efd9e1d81ad
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (1R,2S,3R,5S,6S)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol
• SMILES (Canonical): C1C2C(CC(N2)(C(C1O)O)O)O
• SMILES (Isomeric): C1[C@H]2[C@H](C[C@](N2)([C@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5-,6-,7+/m0/s1
• InChI Key: BQFFLYRIKODYEN-MLKOFDEISA-N
• Popularity: 4 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

• CHEMBL1965915
• (1r,2s,3r,5s,6s)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol
• NSC677084
• NSC-677084
• NCI60_027467

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	92.29%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.27%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.84%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.75%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.49%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	84.90%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	80.28%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.16%	92.94%

Plants that contains it

• Ipomoea alba
• Mandragora officinarum
• Nicandra physalodes

Cross-Links

• PubChem: 385736
• LOTUS: LTS0126311
• wikiData: Q105101459