Obtusallene

Details

• Internal ID: d07b509c-42eb-4218-92b6-d8d04a064528
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl bromides
• IUPAC Name: (1R,2S,4S,5E,7R,12S)-12-bromo-4-(3-bromopropa-1,2-dienyl)-7-chloro-2-methyl-3,13-dioxabicyclo[7.3.1]trideca-5,9-diene
• InChI: InChI=1S/C15H17Br2ClO2/c1-10-15-14(17)7-6-13(20-15)9-11(18)4-5-12(19-10)3-2-8-16/h3-6,8,10-12,14-15H,7,9H2,1H3/b5-4+/t2?,10-,11-,12+,14-,15+/m0/s1
• InChI Key: GTAXFXIOLOZIPX-CPKPFHQRSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇Br₂ClO₂
• Molecular Weight: 424.55 g/mol
• Exact Mass: 423.92633 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.31%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.93%	94.73%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.74%	86.00%
CHEMBL2039	P27338	Monoamine oxidase B	87.62%	92.51%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.57%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.72%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.63%	89.34%
CHEMBL1871	P10275	Androgen Receptor	80.43%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14804098
• LOTUS: LTS0175212
• wikiData: Q104397436