2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-pyridazine-3,6-dione

Details

• Internal ID: 8c87c1af-6781-4c72-ab7b-e97fff6e77a0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-pyridazine-3,6-dione
• SMILES (Canonical): C1=CC(=O)N(NC1=O)C2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC(=O)N(NC1=O)C2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C10H14N2O7/c13-3-4-7(16)8(17)9(18)10(19-4)12-6(15)2-1-5(14)11-12/h1-2,4,7-10,13,16-18H,3H2,(H,11,14)
• InChI Key: MTDDCSAIAGUEFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄N₂O₇
• Molecular Weight: 274.23 g/mol
• Exact Mass: 274.08010079 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -2.90

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
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.36%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.50%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.82%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.20%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.99%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.23%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.56%	94.73%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 163083175
• LOTUS: LTS0073818
• wikiData: Q105171626