(3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one

Details

• Internal ID: 2a6669e0-e9c1-45ad-a6b5-029589e22b0a
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: (3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
• SMILES (Canonical): CCCCC1(C2=C(C=CCC2)C(=O)O1)O
• SMILES (Isomeric): CCCC[C@]1(C2=C(C=CCC2)C(=O)O1)O
• InChI: InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3/t12-/m0/s1
• InChI Key: JGIFAEPLZJPSHA-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90

Synonyms

• FS-8103

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	97.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.98%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.25%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.06%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.64%	97.25%

Plants that contains it

• Angelica sinensis
• Conioselinum anthriscoides
• Levisticum officinale

Cross-Links

• PubChem: 5321250
• LOTUS: LTS0227720
• wikiData: Q105127403