(R)-3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one

Details

• Internal ID: 5ee5f705-dd70-4a7d-bd72-3e53c5668cb8
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: (3R)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
• InChI: InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m1/s1
• InChI Key: ZPIKVDODKLJKIN-LLVKDONJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.25 g/mol
• Exact Mass: 192.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70

Synonyms

• 82467-94-5
• SCHEMBL12440329

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
CHEMBL2581	P07339	Cathepsin D	95.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.46%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.79%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.79%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.58%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.37%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	82.76%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.91%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.73%	94.73%

Plants that contains it

• Apium graveolens

Cross-Links

• PubChem: 54753664
• LOTUS: LTS0081985
• wikiData: Q105380929