D-ribosylnicotinic acid

Details

• Internal ID: 8242ecef-942d-4268-a7fa-c2d0da9bac34
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
• SMILES (Canonical): C1=CC(=C[N+](=C1)C2C(C(C(O2)CO)O)O)C(=O)O
• SMILES (Isomeric): C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O
• InChI: InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1
• InChI Key: PUEDDPCUCPRQNY-ZYUZMQFOSA-O
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄NO₆+
• Molecular Weight: 256.23 g/mol
• Exact Mass: 256.08211217 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: -1.10

Synonyms

• CHEBI:27748
• ribosylnicotinate
• nicotinic acid ribose
• C05841
• CHEMBL396943
• SCHEMBL18090711
• 3-carboxy-1-(D-ribofuranosyl)pyridinium
• 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
• Q27103299

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.19%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.13%	87.67%
CHEMBL2581	P07339	Cathepsin D	85.51%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.26%	96.00%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 161234
• LOTUS: LTS0264435
• wikiData: Q27103299