(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid

Details

• Internal ID: 1fcfad2d-4d60-4a5f-9f85-d87051a55d27
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid
• SMILES (Canonical): C1C(NC2N1C(C(C(C2O)O)O)CO)C(=O)O
• SMILES (Isomeric): C1C(NC2N1[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)C(=O)O
• InChI: InChI=1S/C9H16N2O6/c12-2-4-5(13)6(14)7(15)8-10-3(9(16)17)1-11(4)8/h3-8,10,12-15H,1-2H2,(H,16,17)/t3?,4-,5-,6+,7-,8?/m1/s1
• InChI Key: CLJMUGBMMVBGHE-FOCKFDDASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆N₂O₆
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.10083623 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -5.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	87.58%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.01%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.44%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.51%	99.17%

Plants that contains it

• Fraxinus excelsior

Cross-Links

• PubChem: 11957433
• LOTUS: LTS0267453
• wikiData: Q104963510