CID 163000087

Details

• Internal ID: 0e3009e1-0d5f-45ca-a8e0-a4cc65ac945b
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• SMILES (Canonical): CC1CC=CC(C2CC(C(O2)CC(O1)C=C=CBr)Cl)Br
• SMILES (Isomeric): C[C@H]1C/C=C\[C@@H]([C@@H]2C[C@H]([C@H](O2)C[C@@H](O1)C=C=CBr)Cl)Br
• InChI: InChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,5-7,10-15H,4,8-9H2,1H3/b6-2-/t3?,10-,11-,12-,13+,14-,15+/m0/s1
• InChI Key: YLTAXFWQNWJZMS-FSTQPLEXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉Br₂ClO₂
• Molecular Weight: 426.57 g/mol
• Exact Mass: 425.94198 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.70

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
CHEMBL226	P30542	Adenosine A1 receptor	92.61%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	92.51%	89.63%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	91.58%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.06%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.45%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.09%	89.34%
CHEMBL2039	P27338	Monoamine oxidase B	83.35%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	81.83%	94.73%
CHEMBL3837	P07711	Cathepsin L	81.75%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163000087
• LOTUS: LTS0100309
• wikiData: Q105350294