Penicipyran B

Details

• Internal ID: c93ae274-8097-446d-b33c-3911a94a37e0
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 6-(2,4-dihydroxy-6-methylphenyl)-4-hydroxy-3-methylpyran-2-one
• SMILES (Canonical): CC1=CC(=CC(=C1C2=CC(=C(C(=O)O2)C)O)O)O
• SMILES (Isomeric): CC1=CC(=CC(=C1C2=CC(=C(C(=O)O2)C)O)O)O
• InChI: InChI=1S/C13H12O5/c1-6-3-8(14)4-10(16)12(6)11-5-9(15)7(2)13(17)18-11/h3-5,14-16H,1-2H3
• InChI Key: FHDZUQINEDSCHE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₅
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.46%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.01%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.72%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.55%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.65%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.87%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.76%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590415
• LOTUS: LTS0133025
• wikiData: Q103819002