1-[4-Methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]hex-3-ene-2,5-dione

Details

• Internal ID: 6b8e3c7e-3e32-4b3e-b3d7-939051184541
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 1-[4-methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]hex-3-ene-2,5-dione
• SMILES (Canonical): CC(=O)CCC1C(OC(=O)C1=C)CC(=O)C=CC(=O)C
• SMILES (Isomeric): CC(=O)CCC1C(OC(=O)C1=C)CC(=O)C=CC(=O)C
• InChI: InChI=1S/C15H18O5/c1-9(16)4-6-12(18)8-14-13(7-5-10(2)17)11(3)15(19)20-14/h4,6,13-14H,3,5,7-8H2,1-2H3
• InChI Key: VNOAOFGIURPXMV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 0.20

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	90.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.23%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.17%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.06%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.02%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.87%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.56%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.32%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.98%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.70%	85.14%

Plants that contains it

• Artemisia rutifolia

Cross-Links

• PubChem: 163034011
• LOTUS: LTS0267019
• wikiData: Q105289768