CID 162955352

Details

• Internal ID: 5e5637e2-8529-415b-a32a-7d09fffc0767
• Taxonomy: Organoheterocyclic compounds > Furofurans
• SMILES (Canonical): CCC=CCC(C1CC2C(O1)CC(O2)C=C=CBr)Br
• SMILES (Isomeric): CC/C=C/C[C@@H]([C@H]1C[C@@H]2[C@H](O1)C[C@H](O2)C=C=CBr)Br
• InChI: InChI=1S/C15H20Br2O2/c1-2-3-4-7-12(17)13-10-15-14(19-13)9-11(18-15)6-5-8-16/h3-4,6,8,11-15H,2,7,9-10H2,1H3/b4-3+/t5?,11-,12+,13-,14-,15-/m1/s1
• InChI Key: MALGKLBGBZTMPV-RTQCFFNUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀Br₂O₂
• Molecular Weight: 392.13 g/mol
• Exact Mass: 391.98096 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.92%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.09%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.15%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.09%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	84.80%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.32%	96.61%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.84%	97.21%
CHEMBL230	P35354	Cyclooxygenase-2	82.90%	89.63%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.39%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162955352
• LOTUS: LTS0122298
• wikiData: Q105160406