Penicipyran A

Details

• Internal ID: fc628924-1efd-40c2-9c58-c0983c0b9fdb
• Taxonomy: Benzenoids > Phenols > Cresols > Meta cresols
• IUPAC Name: 4-hydroxy-6-(2-hydroxy-6-methylphenyl)-3-methylpyran-2-one
• SMILES (Canonical): CC1=C(C(=CC=C1)O)C2=CC(=C(C(=O)O2)C)O
• SMILES (Isomeric): CC1=C(C(=CC=C1)O)C2=CC(=C(C(=O)O2)C)O
• InChI: InChI=1S/C13H12O4/c1-7-4-3-5-9(14)12(7)11-6-10(15)8(2)13(16)17-11/h3-6,14-15H,1-2H3
• InChI Key: YJAGHZSLRWRZKO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₄
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.20

Synonyms

• 4-hydroxy-6-(2-hydroxy-6-methylphenyl)-3-methylpyran-2-one
• RefChem:171001
• CHEMBL5268583
• CHEBI:212251

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	97.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.05%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.98%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.32%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.64%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.30%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.09%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.44%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.44%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.43%	98.75%
CHEMBL4581	P52732	Kinesin-like protein 1	80.81%	93.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.35%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590414
• LOTUS: LTS0210424
• wikiData: Q104201756