(3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one

Details

• Internal ID: 9102a7c0-5fc9-4fa2-aef9-af3901529b0d
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one
• InChI: InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4+/t8-,9+/m0/s1
• InChI Key: VOJBXZDIFIJUKD-HYNBTVFTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70

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
CHEMBL1951	P21397	Monoamine oxidase A	95.42%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.21%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.83%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.21%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.99%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.48%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.87%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.30%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.05%	97.09%

Plants that contains it

• Cydonia oblonga

Cross-Links

• PubChem: 162990243
• LOTUS: LTS0071389
• wikiData: Q105290200