1-(5-Hydroxy-6-pentyloxan-2-yl)butan-2-one

Details

• Internal ID: 2245b09e-446f-495f-a32d-dbcee99fa4a3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: 1-(5-hydroxy-6-pentyloxan-2-yl)butan-2-one
• SMILES (Canonical): CCCCCC1C(CCC(O1)CC(=O)CC)O
• SMILES (Isomeric): CCCCCC1C(CCC(O1)CC(=O)CC)O
• InChI: InChI=1S/C14H26O3/c1-3-5-6-7-14-13(16)9-8-12(17-14)10-11(15)4-2/h12-14,16H,3-10H2,1-2H3
• InChI Key: QHNVOXATDFDTNG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₃
• Molecular Weight: 242.35 g/mol
• Exact Mass: 242.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.50

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
CHEMBL4040	P28482	MAP kinase ERK2	96.74%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.81%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.43%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.36%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.88%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.71%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	84.95%	92.50%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.66%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.26%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.17%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76460538
• LOTUS: LTS0207402
• wikiData: Q104195827