Pratenol A

Details

• Internal ID: 4c5de8d6-aecf-4de8-944d-82ee18b2ef53
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methylfuran-2-one
• SMILES (Canonical): CC1(C(=CC(=O)O1)C2=COC3=C(C2)C=CC(=C3)O)O
• SMILES (Isomeric): CC1(C(=CC(=O)O1)C2=COC3=C(C2)C=CC(=C3)O)O
• InChI: InChI=1S/C14H12O5/c1-14(17)11(6-13(16)19-14)9-4-8-2-3-10(15)5-12(8)18-7-9/h2-3,5-7,15,17H,4H2,1H3
• InChI Key: AICICGKRUHSXCE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₅
• Molecular Weight: 260.24 g/mol
• Exact Mass: 260.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.60

Synonyms

• CHEBI:168178
• 5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methyluran-2-one

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.12%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.95%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.78%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.69%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.11%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.13%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.11%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.05%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.89%	95.89%

Plants that contains it

• Trifolium pratense

Cross-Links

• PubChem: 131752876
• LOTUS: LTS0055507
• wikiData: Q104912629