Crossbyanol B

Details

• Internal ID: 7c3d9c53-cdfc-472c-9f48-52a13245c854
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers
• IUPAC Name: [2-bromo-4-[3-bromo-4-[2-bromo-3-(2,4-dibromophenoxy)-4-sulfooxyphenoxy]-5-(2,4-dibromophenoxy)phenoxy]phenyl] hydrogen sulfate
• InChI: InChI=1S/C30H15Br7O12S2/c31-14-1-4-22(18(33)9-14)45-27-13-17(44-16-3-6-24(20(35)11-16)48-50(38,39)40)12-21(36)29(27)47-25-7-8-26(49-51(41,42)43)30(28(25)37)46-23-5-2-15(32)10-19(23)34/h1-13H,(H,38,39,40)(H,41,42,43)
• InChI Key: PGLDWZUFBSDOEM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₁₅Br₇O₁₂S₂
• Molecular Weight: 1190.90 g/mol
• Exact Mass: 1189.42271 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 11.00

Synonyms

• CHEMBL1097913
• DTXSID201047489

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.52%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.06%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.52%	94.00%
CHEMBL2808	Q13133	LXR-alpha	90.46%	97.06%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.80%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.01%	96.00%
CHEMBL240	Q12809	HERG	85.25%	89.76%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.99%	86.92%
CHEMBL4208	P20618	Proteasome component C5	83.99%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.84%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.66%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46211029
• LOTUS: LTS0106276
• wikiData: Q77513393