4-Acetyl-2-prenylphenol glucoside

Details

• Internal ID: 45e6b155-cf42-48f0-bc48-26e3081914c1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 1-[3-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1)C(=O)C)OC2C(C(C(C(O2)CO)O)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC(=C1)C(=O)C)OC2C(C(C(C(O2)CO)O)O)O)C
• InChI: InChI=1S/C19H26O7/c1-10(2)4-5-13-8-12(11(3)21)6-7-14(13)25-19-18(24)17(23)16(22)15(9-20)26-19/h4,6-8,15-20,22-24H,5,9H2,1-3H3
• InChI Key: GVWZZKUSNVNWGC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₇
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.16785316 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.20

Synonyms

• CHEBI:175700
• 1-[3-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone

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	93.55%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.97%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.69%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.47%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.38%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.31%	96.00%
CHEMBL4208	P20618	Proteasome component C5	86.94%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.40%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.71%	89.00%

Plants that contains it

• Helichrysum italicum

Cross-Links

• PubChem: 85134319
• LOTUS: LTS0044875
• wikiData: Q105021946