4-Acetylphenyl hexopyranoside

Details

• Internal ID: d6703bed-e38c-4566-949b-355e36922c82
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
• SMILES (Canonical): CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3
• InChI Key: GOZCEKPKECLKNO-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₇
• Molecular Weight: 298.29 g/mol
• Exact Mass: 298.10525291 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: -0.70

Synonyms

• SCHEMBL467773
• DTXSID30871745
• AKOS005524491
• SB48279
• FT-0632316

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	94.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.22%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.49%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.36%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.03%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.78%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.86%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.40%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.64%	94.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.79%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.70%	95.89%

Plants that contains it

• Canthium berberidifolium
• Coleogyne ramosissima
• Echinacea purpurea
• Halocarpus biformis
• Helichrysum stoechas
• Penstemon acuminatus
• Phagnalon rupestre
• Picea glauca
• Picea obovata
• Prumnopitys ferruginea
• Rhodiola rosea
• Salvia officinalis
• Thymus vulgaris
• Verbascum pyroliforme subsp. dudleyanum
• Veronica bellidioides
• Werneria nubigena
• Ziziphora clinopodioides

Cross-Links

• PubChem: 539591
• LOTUS: LTS0212912
• wikiData: Q104167353