(3R)-7-hydroxy-3-thiophen-2-yl-3H-2-benzofuran-1-one

Details

• Internal ID: ff487975-bbe6-4e65-b1a5-5c6f9367a097
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3R)-7-hydroxy-3-thiophen-2-yl-3H-2-benzofuran-1-one
• InChI: InChI=1S/C12H8O3S/c13-8-4-1-3-7-10(8)12(14)15-11(7)9-5-2-6-16-9/h1-6,11,13H/t11-/m1/s1
• InChI Key: CLGIBOHWUJNNKL-LLVKDONJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈O₃S
• Molecular Weight: 232.26 g/mol
• Exact Mass: 232.01941529 g/mol
• Topological Polar Surface Area (TPSA): 74.80 Ų
• XlogP: 3.00

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	97.18%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.12%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.36%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.35%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.53%	99.15%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.65%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.75%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.42%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.91%	91.19%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.28%	83.10%
CHEMBL4530	P00488	Coagulation factor XIII	80.23%	96.00%

Plants that contains it

• Glebionis coronaria

Cross-Links

• PubChem: 92448170
• LOTUS: LTS0125359
• wikiData: Q104963401