3-Bromo-5-(4-chloro-5-pent-2-en-4-ynyloxolan-2-yl)-2-ethyloxolane

Details

• Internal ID: be7be01e-77b8-4a1d-8025-61988e09e277
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 3-bromo-5-(4-chloro-5-pent-2-en-4-ynyloxolan-2-yl)-2-ethyloxolane
• SMILES (Canonical): CCC1C(CC(O1)C2CC(C(O2)CC=CC#C)Cl)Br
• SMILES (Isomeric): CCC1C(CC(O1)C2CC(C(O2)CC=CC#C)Cl)Br
• InChI: InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-11(17)9-15(19-13)14-8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3
• InChI Key: UEYIDOJUVGQGFO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀BrClO₂
• Molecular Weight: 347.67 g/mol
• Exact Mass: 346.03352 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.84%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.44%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.01%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.91%	95.93%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.34%	80.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.91%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74052588
• LOTUS: LTS0086087
• wikiData: Q105271202