3,5-dimethyl-6-[(E)-pent-3-enyl]-1-benzofuran-4,7-dione

Details

• Internal ID: 868bd7bf-6e85-4404-9c34-6273b09e2d8e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: 3,5-dimethyl-6-[(E)-pent-3-enyl]-1-benzofuran-4,7-dione
• SMILES (Canonical): CC=CCCC1=C(C(=O)C2=C(C1=O)OC=C2C)C
• SMILES (Isomeric): C/C=C/CCC1=C(C(=O)C2=C(C1=O)OC=C2C)C
• InChI: InChI=1S/C15H16O3/c1-4-5-6-7-11-10(3)13(16)12-9(2)8-18-15(12)14(11)17/h4-5,8H,6-7H2,1-3H3/b5-4+
• InChI Key: GKCCDKCMOMUYMA-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 3.20

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.70%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.33%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.80%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.85%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.76%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.56%	96.00%

Plants that contains it

• Ligularia virgaurea

Cross-Links

• PubChem: 10944656
• LOTUS: LTS0203726
• wikiData: Q105009768