[(3R)-4-(5-acetyl-2-hydroxyphenyl)-3-hydroxy-2-methylidenebutyl] acetate

Details

• Internal ID: c7f07e1d-c1dc-4e4d-af9e-f958f5b78acf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [(3R)-4-(5-acetyl-2-hydroxyphenyl)-3-hydroxy-2-methylidenebutyl] acetate
• SMILES (Canonical): CC(=O)C1=CC(=C(C=C1)O)CC(C(=C)COC(=O)C)O
• SMILES (Isomeric): CC(=O)C1=CC(=C(C=C1)O)C[C@H](C(=C)COC(=O)C)O
• InChI: InChI=1S/C15H18O5/c1-9(8-20-11(3)17)15(19)7-13-6-12(10(2)16)4-5-14(13)18/h4-6,15,18-19H,1,7-8H2,2-3H3/t15-/m1/s1
• InChI Key: PRGQXORAHVYSHZ-OAHLLOKOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.50

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
CHEMBL1951	P21397	Monoamine oxidase A	97.49%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.93%	98.95%
CHEMBL4208	P20618	Proteasome component C5	92.05%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.48%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.54%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	86.21%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	85.79%	83.82%

Plants that contains it

• Artemisia campestris

Cross-Links

• PubChem: 162907066
• LOTUS: LTS0166378
• wikiData: Q105213686