(3S)-3-hydroxy-4-methoxy-1-methyl-3-(2-oxopropyl)pyridine-2,6-dione

Details

• Internal ID: 3ab055ad-95ca-4f29-9e33-00ebada1a3c5
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines
• IUPAC Name: (3S)-3-hydroxy-4-methoxy-1-methyl-3-(2-oxopropyl)pyridine-2,6-dione
• SMILES (Canonical): CC(=O)CC1(C(=CC(=O)N(C1=O)C)OC)O
• SMILES (Isomeric): CC(=O)C[C@@]1(C(=CC(=O)N(C1=O)C)OC)O
• InChI: InChI=1S/C10H13NO5/c1-6(12)5-10(15)7(16-3)4-8(13)11(2)9(10)14/h4,15H,5H2,1-3H3/t10-/m0/s1
• InChI Key: OUJZJCJPABVTHT-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃NO₅
• Molecular Weight: 227.21 g/mol
• Exact Mass: 227.07937252 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: -1.10

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.45%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.32%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.19%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.12%	83.82%
CHEMBL4208	P20618	Proteasome component C5	92.42%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.25%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.39%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	82.77%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.67%	94.00%

Plants that contains it

• Speranskia tuberculata

Cross-Links

• PubChem: 10751765
• LOTUS: LTS0046585
• wikiData: Q105200207