3-(2-Hydroxybutylidene)-4,5-dihydro-2-benzofuran-1-one

Details

• Internal ID: c267c304-0786-4e24-a045-f65d9d478ff2
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: 3-(2-hydroxybutylidene)-4,5-dihydro-2-benzofuran-1-one
• SMILES (Canonical): CCC(C=C1C2=C(C=CCC2)C(=O)O1)O
• SMILES (Isomeric): CCC(C=C1C2=C(C=CCC2)C(=O)O1)O
• InChI: InChI=1S/C12H14O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h4,6-8,13H,2-3,5H2,1H3
• InChI Key: XKAWDGBGOZLBRY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40

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
CHEMBL2581	P07339	Cathepsin D	95.94%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.11%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.60%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.92%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.14%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.49%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.66%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.35%	89.00%

Plants that contains it

• Angelica acutiloba
• Ligusticum porteri

Cross-Links

• PubChem: 72765541
• LOTUS: LTS0041100
• wikiData: Q105329383