4-Hydroxy-6-(3-methylhexa-3,5-dienyl)oxan-2-one

Details

• Internal ID: d164c5a1-31b0-4f76-ad69-d9ecd1a00dd5
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 4-hydroxy-6-(3-methylhexa-3,5-dienyl)oxan-2-one
• SMILES (Canonical): CC(=CC=C)CCC1CC(CC(=O)O1)O
• SMILES (Isomeric): CC(=CC=C)CCC1CC(CC(=O)O1)O
• InChI: InChI=1S/C12H18O3/c1-3-4-9(2)5-6-11-7-10(13)8-12(14)15-11/h3-4,10-11,13H,1,5-8H2,2H3
• InChI Key: UFMCBVUOEQAWAI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.67%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	88.18%	97.79%
CHEMBL2581	P07339	Cathepsin D	86.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.75%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.36%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.62%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.73%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	81.56%	98.03%
CHEMBL3401	O75469	Pregnane X receptor	80.30%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.11%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76031956
• LOTUS: LTS0080490
• wikiData: Q105271977