3-Hydroxy-4,4-dimethyl-gamma-butyrolactone

Details

• Internal ID: 6708301a-576e-4405-9c35-0bd894dc0541
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4-hydroxy-5,5-dimethyloxolan-2-one
• SMILES (Canonical): CC1(C(CC(=O)O1)O)C
• SMILES (Isomeric): CC1(C(CC(=O)O1)O)C
• InChI: InChI=1S/C6H10O3/c1-6(2)4(7)3-5(8)9-6/h4,7H,3H2,1-2H3
• InChI Key: SIEVQTNTRMBCHO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₃
• Molecular Weight: 130.14 g/mol
• Exact Mass: 130.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: -0.20

Synonyms

• SCHEMBL5345898
• SIEVQTNTRMBCHO-UHFFFAOYSA-N

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	93.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.19%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.12%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.69%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.88%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.97%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.22%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.28%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.12%	97.09%

Plants that contains it

• Anaphalis margaritacea

Cross-Links

• PubChem: 11768601
• LOTUS: LTS0123143
• wikiData: Q105253700