Brickellin

Details

• Internal ID: a05e1371-6101-4301-9012-2448679da1e9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxychromen-4-one
• SMILES (Canonical): COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O)OC
• SMILES (Isomeric): COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O)OC
• InChI: InChI=1S/C20H20O9/c1-24-11-6-9(10(21)7-12(11)25-2)18-20(28-5)17(23)15-13(29-18)8-14(26-3)19(27-4)16(15)22/h6-8,21-22H,1-5H3
• InChI Key: USWPTYUGAMOLAB-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₉
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.11073221 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 3.10

Synonyms

• MQ8CVA2BQ4
• UNII-MQ8CVA2BQ4
• 90357-63-4
• 4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxy-
• 5-Hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one
• CHEMBL484666
• DTXSID50551638
• LMPK12113062
• 5,2'-dihydroxy-3,6,7,4',5'-penta-methoxyflavone
• Q4965995

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	97.56%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.45%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.72%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL3194	P02766	Transthyretin	89.47%	90.71%
CHEMBL2581	P07339	Cathepsin D	89.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.12%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.41%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.59%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	81.87%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.70%	99.15%
CHEMBL4208	P20618	Proteasome component C5	81.27%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.44%	96.09%

Plants that contains it

• Acanthostyles buniifolius
• Brickellia glutinosa
• Brickellia veronicaefolia
• Chrysosplenium grayanum
• Varronia curassavica

Cross-Links

• PubChem: 13871363
• LOTUS: LTS0249758
• wikiData: Q4965995