2-phenylethyl beta-D-glucopyranoside

Details

• Internal ID: 5a868d2f-0a1e-4f8c-b9cd-be8821bfdfda
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC=C(C=C1)CCOC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCOC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2
• InChI Key: MLRIJUWUQTVDQE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₆
• Molecular Weight: 284.30 g/mol
• Exact Mass: 284.12598835 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -0.20

Synonyms

• 2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol
• SCHEMBL12812271
• CHEBI:174715
• 2-Phenylethanol-O-B-D-glucopyranoside
• SB47487
• FT-0673757
• 2-(hydroxymethyl)-6-phenethyloxy-tetrahydropyran-3,4,5-triol

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
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	98.33%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.20%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.72%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	88.21%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.65%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.42%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.54%	94.08%

Plants that contains it

• Artemisia gmelinii
• Aster koraiensis
• Buddleja officinalis
• Campanula medium
• Carica papaya
• Crocus sativus
• Epimedium sagittatum
• Equisetum ramosissimum subsp. debile
• Foeniculum vulgare
• Glehnia littoralis
• Hydrangea macrophylla
• Hypericum sikokumontanum
• Ipomoea nil
• Isatis tinctoria
• Mentha spicata subsp. spicata
• Moricandia arvensis
• Pluchea indica
• Rhodiola chrysanthemifolia subsp. sacra
• Rhodiola crenulata
• Rhodiola rosea
• Rosa gallica
• Rosa rugosa
• Saussurea medusa
• Sedum sarmentosum
• Selenicereus undatus
• Ziziphora clinopodioides

Cross-Links

• PubChem: 468284
• LOTUS: LTS0220789
• wikiData: Q105167011