4-Hydroxybenzoic acid glucoside

Details

• Internal ID: 07dce1e8-af99-407f-8ef5-483fbbc18faa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
• SMILES (Canonical): C1=CC(=CC=C1C(=O)O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(=O)O)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)
• InChI Key: XSSDYIMYZONMBL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₈
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.08451746 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -0.80

Synonyms

• NCGC00385891-01

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
CHEMBL3060	Q9Y345	Glycine transporter 2	91.19%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.85%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.31%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.51%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.45%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.30%	87.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.61%	96.00%
CHEMBL209	P07477	Trypsin I	80.25%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.14%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.12%	94.73%

Plants that contains it

• Betula pubescens
• Calea pinnatifida
• Cydonia oblonga
• Lithospermum erythrorhizon
• Moringa oleifera
• Nandina domestica
• Picea glauca
• Pinus densiflora
• Pinus sylvestris
• Pseudolarix amabilis
• Ribes uva-crispa
• Solanum tuberosum
• Tagetes lucida

Cross-Links

• PubChem: 3320872
• LOTUS: LTS0184109
• wikiData: Q105341215