3-(3-Bromo-4,5-Dihydroxyphenyl)-2-(3,5-Dibromo-4-Hydroxyphenyl)Propanoic Acid

Details

• Internal ID: 58700859-3d2e-4206-9fc1-7c79f37238ae
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3-(3-bromo-4,5-dihydroxyphenyl)-2-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C15H11Br3O5/c16-9-2-6(3-12(19)14(9)21)1-8(15(22)23)7-4-10(17)13(20)11(18)5-7/h2-5,8,19-21H,1H2,(H,22,23)
• InChI Key: SVFYFOYQVOGZFH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₁Br₃O₅
• Molecular Weight: 511.00 g/mol
• Exact Mass: 509.81361 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 4.40

Synonyms

• 3-(3-bromo-4,5-dihydroxyphenyl)-2-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

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	95.87%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.14%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.87%	99.15%
CHEMBL2581	P07339	Cathepsin D	90.05%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.40%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.01%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.40%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.17%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.90%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.61%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.69%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.95%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44437163
• LOTUS: LTS0208017
• wikiData: Q105261953