[(2R,3R)-5-acetyl-2-(3-acetyloxyprop-1-en-2-yl)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 4eaa857c-79c7-417a-a711-5806d6d17aaa
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: [(2R,3R)-5-acetyl-2-(3-acetyloxyprop-1-en-2-yl)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C20H22O7/c1-6-10(2)20(24)27-19-15-7-14(12(4)21)16(23)8-17(15)26-18(19)11(3)9-25-13(5)22/h6-8,18-19,23H,3,9H2,1-2,4-5H3/b10-6-/t18-,19-/m1/s1
• InChI Key: YQWQVUUCNNQEDF-NFTRUMFPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.13655304 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 3.10

Synonyms

There are no found synonyms.

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	98.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.95%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.63%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.85%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.79%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.75%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.11%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.24%	91.07%

Plants that contains it

• Pojarkovia pojarkovae

Cross-Links

• PubChem: 163194878
• LOTUS: LTS0069356
• wikiData: Q105352626