4'-Bromoflavone

Details

• Internal ID: 8514650c-0620-41ef-91a6-4054ce2ae9f7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 2-(4-bromophenyl)chromen-4-one
• SMILES (Canonical): C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)Br
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)Br
• InChI: InChI=1S/C15H9BrO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H
• InChI Key: URZUAHXELZUWFE-UHFFFAOYSA-N
• Popularity: 46 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₉BrO₂
• Molecular Weight: 301.13 g/mol
• Exact Mass: 299.97859 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.20

Synonyms

• 20525-20-6
• 4'-Bromo-flavone
• 2-(4-bromophenyl)chromen-4-one
• 4H-1-Benzopyran-4-one, 2-(4-bromophenyl)-
• 2-(4-Bromophenyl)-4H-chromen-4-one
• 2-(4-Bromophenyl)-4H-1-benzopyran-4-one
• 6TC8H54C8T
• 4 inverted exclamation marka-Bromoflavone
• Flavone, 4'-bromo-
• 4H-1-Benzopyran-4-one,2-(4-bromophenyl)-
• UNII-6TC8H54C8T
• 4-Bromoflavone
• 4kzu
• CBMicro_039679
• BROMOFLAVONE, 4'-
• 4'-Bromo-2-phenylbenzopyran
• SCHEMBL103839
• 4'BF
• CHEMBL294099
• DTXSID60174519
• URZUAHXELZUWFE-UHFFFAOYSA-N
• BDBM150762
• AKOS002389030
• 2-(4-Bromophenyl)-4H-chromen-4-one #
• AC-13516
• BIM-0039592.P001
• HY-115772
• CS-0255619
• FT-0663741
• 2-(4-Bromophenyl)-4H-chromen-4-one (3n)
• J-004701
• J-013382
• Q27265495
• 5973-70-6
• A73

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL6164	O95271	Tankyrase-1	313 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.55%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.75%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.25%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.20%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.66%	83.57%
CHEMBL240	Q12809	HERG	88.20%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.48%	99.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.26%	85.94%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.00%	94.23%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	86.21%	89.23%
CHEMBL3401	O75469	Pregnane X receptor	83.16%	94.73%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.86%	96.37%
CHEMBL1907	P15144	Aminopeptidase N	82.64%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.12%	86.33%

Plants that contains it

• Bruguiera gymnorhiza

Cross-Links

• PubChem: 1686
• LOTUS: LTS0215883
• wikiData: Q27265495