Carbonarone B

Details

• Internal ID: d4911875-6a63-4f4a-9772-558b67866559
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridine carboxaldehydes
• IUPAC Name: 6-benzyl-4-hydroxy-2-oxo-1H-pyridine-3-carbaldehyde
• InChI: InChI=1S/C13H11NO3/c15-8-11-12(16)7-10(14-13(11)17)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,16,17)
• InChI Key: OFDKPWCCYRMWNM-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₁NO₃
• Molecular Weight: 229.23 g/mol
• Exact Mass: 229.07389321 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 1.70

Synonyms

• 6-benzyl-4-hydroxy-2-oxo-1H-pyridine-3-carbaldehyde
• RefChem:123578
• CHEBI:197795

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	97.87%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.56%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.30%	91.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.74%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.83%	94.73%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.35%	98.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.61%	93.40%
CHEMBL2535	P11166	Glucose transporter	83.22%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.71%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.40%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.39%	93.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.13%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135463540
• LOTUS: LTS0202570
• wikiData: Q75055213