5-Bromo-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)oxan-3-ol

Details

• Internal ID: abb9ad2d-e27d-4f27-b13d-71703e017d41
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 5-bromo-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)oxan-3-ol
• SMILES (Canonical): CC1=CCC(CC1)C2(C(CC(C(O2)(C)C)Br)O)C
• SMILES (Isomeric): CC1=CCC(CC1)C2(C(CC(C(O2)(C)C)Br)O)C
• InChI: InChI=1S/C15H25BrO2/c1-10-5-7-11(8-6-10)15(4)13(17)9-12(16)14(2,3)18-15/h5,11-13,17H,6-9H2,1-4H3
• InChI Key: WSYGUXYIITXMIS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅BrO₂
• Molecular Weight: 317.26 g/mol
• Exact Mass: 316.10379 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.00

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	91.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.74%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.14%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.94%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.86%	96.43%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	87.21%	95.52%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.16%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.59%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.83%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.64%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.46%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.01%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73838160
• LOTUS: LTS0080732
• wikiData: Q105312206