Calystegine C2

Details

• Internal ID: 5c857191-b945-4ef6-883a-9d0bf6f31579
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (1R,2R,3R,4S,5R,6R)-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
• SMILES (Canonical): C1C(C2C(C(C(C1(N2)O)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@@H]2[C@@H]([C@H]([C@H]([C@]1(N2)O)O)O)O)O
• InChI: InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2/t2-,3-,4+,5-,6-,7-/m1/s1
• InChI Key: GGOJRYWHKVYFQK-AGZHHQKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₅
• Molecular Weight: 191.18 g/mol
• Exact Mass: 191.07937252 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -3.40

Synonyms

• 190957-44-9
• 2-epi-Calystegine C1
• (1R,2R,3R,4S,5R,6R)-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
• 8-Azabicyclo(3.2.1)octane-1,2,3,4,6-pentol, (1R,2R,3R,4S,5R,6R)-
• AKOS040735469
• FS-6669

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	93.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.74%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.85%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.50%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	82.02%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.04%	100.00%

Plants that contains it

• Duboisia leichhardtii

Cross-Links

• PubChem: 101700059
• LOTUS: LTS0142057
• wikiData: Q105008239