4-Hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-one

Details

• Internal ID: 65f5409f-640a-4594-b6a5-5d5ab9a9f680
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-one
• SMILES (Canonical): CC(=CCCC1(C(CC(=O)O1)O)C)C
• SMILES (Isomeric): CC(=CCCC1(C(CC(=O)O1)O)C)C
• InChI: InChI=1S/C11H18O3/c1-8(2)5-4-6-11(3)9(12)7-10(13)14-11/h5,9,12H,4,6-7H2,1-3H3
• InChI Key: JMWBTPQEGMTXKP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₃
• Molecular Weight: 198.26 g/mol
• Exact Mass: 198.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80

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	96.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.19%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.04%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.99%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	83.67%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.56%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.55%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.42%	100.00%

Plants that contains it

• Mutisia friesiana

Cross-Links

• PubChem: 85112787
• LOTUS: LTS0191434
• wikiData: Q105131714