2-[3,4-Diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoic acid

Details

• Internal ID: 8d4e8790-bd1d-42f9-9152-f9775322aad7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoic acid
• InChI: InChI=1S/C17H20O11/c1-7(19)25-14-13(22)11(6-18)28-17(15(14)26-8(2)20)27-10-5-3-4-9(21)12(10)16(23)24/h3-5,11,13-15,17-18,21-22H,6H2,1-2H3,(H,23,24)
• InChI Key: RSBWLEXQDHBTOY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₁₁
• Molecular Weight: 400.30 g/mol
• Exact Mass: 400.10056145 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 0.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.08%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.21%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.25%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.80%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.54%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.49%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.26%	95.50%

Plants that contains it

• Viburnum cylindricum

Cross-Links

• PubChem: 162872990
• LOTUS: LTS0071430
• wikiData: Q105244529