3-Methyl-4-[3-(3-methylbuta-1,3-dienyl)-4-methylidene-5-oxooxolan-2-yl]but-2-enal

Details

• Internal ID: bf14ae14-d1d9-4004-9fe3-6ff2d7d07e89
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-methyl-4-[3-(3-methylbuta-1,3-dienyl)-4-methylidene-5-oxooxolan-2-yl]but-2-enal
• SMILES (Canonical): CC(=C)C=CC1C(OC(=O)C1=C)CC(=CC=O)C
• SMILES (Isomeric): CC(=C)C=CC1C(OC(=O)C1=C)CC(=CC=O)C
• InChI: InChI=1S/C15H18O3/c1-10(2)5-6-13-12(4)15(17)18-14(13)9-11(3)7-8-16/h5-8,13-14H,1,4,9H2,2-3H3
• InChI Key: XLYBDSYQEKATOJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.50

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
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.28%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.04%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.61%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.62%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.31%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.89%	86.33%

Plants that contains it

• Helianthus giganteus

Cross-Links

• PubChem: 163098915
• LOTUS: LTS0134843
• wikiData: Q105330530