Mkn-003C

Details

• Internal ID: 9c968f8c-f1d4-40bf-ba65-bbe9d60f4b34
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one
• InChI: InChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3
• InChI Key: SYVFGLXUEAXFAP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₃
• Molecular Weight: 226.31 g/mol
• Exact Mass: 226.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.70

Synonyms

• RefChem:159230
• 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one
• 310903-38-9
• 5-(6-Methyl-6-hydroxyoctyl)furan-2(5H)-one
• Compound NP-018659
• 5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one
• CHEMBL448881
• SCHEMBL9992410
• CHEBI:181232
• DTXSID401349269
• AKOS040738360
• BS-1264
• 2-(6-hydroxy-6-methyloctyl)-2H-uran-5-one
• NCGC00380112-01!2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one

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
CHEMBL4040	P28482	MAP kinase ERK2	96.08%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.92%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.26%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.21%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.04%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.73%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.21%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11746327
• LOTUS: LTS0088086
• wikiData: Q77375136