[4-Acetyl-3-acetyloxy-5-hydroxy-2,6-bis(3-methylbut-2-enyl)phenyl] acetate

Details

• Internal ID: 91799708-bf73-4c6a-bc42-c9a73a0a3547
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [4-acetyl-3-acetyloxy-5-hydroxy-2,6-bis(3-methylbut-2-enyl)phenyl] acetate
• SMILES (Canonical): CC(=CCC1=C(C(=C(C(=C1OC(=O)C)CC=C(C)C)OC(=O)C)C(=O)C)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=C(C(=C1OC(=O)C)CC=C(C)C)OC(=O)C)C(=O)C)O)C
• InChI: InChI=1S/C22H28O6/c1-12(2)8-10-17-20(26)19(14(5)23)22(28-16(7)25)18(11-9-13(3)4)21(17)27-15(6)24/h8-9,26H,10-11H2,1-7H3
• InChI Key: AMUOBJQHMHEDCE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₆
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.18858861 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 5.20

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	94.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.50%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.30%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.02%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.62%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.38%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.70%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.81%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.54%	97.21%

Plants that contains it

• Acronychia pedunculata

Cross-Links

• PubChem: 162957514
• LOTUS: LTS0131496
• wikiData: Q104914955