Brosimacutin F

Details

• Internal ID: bc4a77e1-ec81-4769-9157-314ab1235ed0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
• IUPAC Name: 8-(2,3-dihydroxy-3-methylbutyl)-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): CC(C)(C(CC1=C(C=CC2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)O)O
• SMILES (Isomeric): CC(C)(C(CC1=C(C=CC2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)O)O
• InChI: InChI=1S/C20H20O6/c1-20(2,25)18(24)9-14-15(22)8-7-13-16(23)10-17(26-19(13)14)11-3-5-12(21)6-4-11/h3-8,10,18,21-22,24-25H,9H2,1-2H3
• InChI Key: ANTDQLWDPMSOHB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.00

Synonyms

• CHEBI:187391
• LMPK12110031
• 8-(2,3-dihydroxy-3-methylbutyl)-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

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
CHEMBL2581	P07339	Cathepsin D	99.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	98.05%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.11%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.08%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.63%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	91.79%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.66%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.11%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.47%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.19%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.51%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	83.56%	91.49%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.40%	97.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.22%	90.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.50%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.26%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.29%	97.21%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.09%	95.71%

Plants that contains it

• Brosimum acutifolium

Cross-Links

• PubChem: 10871979
• LOTUS: LTS0097940
• wikiData: Q104915394