CID 98401

Details

• Internal ID: 41bae49f-fc41-4ef5-b76e-aa214634facd
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: 7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane
• InChI: InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3
• InChI Key: FVHHRUHDUJVLNL-UHFFFAOYSA-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: 4.20

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	94.37%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.13%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.74%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	89.60%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.22%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.06%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.72%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.07%	96.38%
CHEMBL230	P35354	Cyclooxygenase-2	83.43%	89.63%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.59%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 98401
• LOTUS: LTS0085826
• wikiData: Q105002392