3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

Details

• Internal ID: aeda52ab-4b50-4c56-b822-5955a1295e47
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
• SMILES (Canonical): C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)O
• InChI: InChI=1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)
• InChI Key: YPSNWSNUXIIKHO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₁₀
• Molecular Weight: 332.26 g/mol
• Exact Mass: 332.07434670 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: -1.70

Synonyms

• 84274-52-2

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	98.09%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.91%	99.17%
CHEMBL3194	P02766	Transthyretin	91.87%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.65%	96.09%
CHEMBL1811	P34995	Prostanoid EP1 receptor	85.84%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.77%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.35%	94.73%

Plants that contains it

• Arbutus unedo
• Rhodiola chrysanthemifolia subsp. sacra

Cross-Links

• PubChem: 14132339
• LOTUS: LTS0094047
• wikiData: Q105351832