Benzyl gentiobioside

Details

• Internal ID: 61178bf9-b59f-4406-a275-ce386608fbd6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): C1=CC=C(C=C1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
• InChI: InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1
• InChI Key: LLEMMFPELBNINR-SKYGPZSASA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₁₁
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.16316171 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -2.80

Synonyms

• 56775-64-5
• beta-D-Glucopyranoside, phenylmethyl 6-O-beta-D-glucopyranosyl-
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SCHEMBL1239248
• DTXSID40904199
• CHEBI:169528
• AKOS040734728
• NCGC00384629-01
• NCGC00384629-01_C19H28O11_Benzyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside

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	95.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.63%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.02%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.14%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.93%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	87.13%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.97%	86.33%
CHEMBL3891	P07384	Calpain 1	82.56%	93.04%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.89%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.59%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.85%	94.23%
CHEMBL226	P30542	Adenosine A1 receptor	80.69%	95.93%

Plants that contains it

• Prunus cerasus
• Prunus persica

Cross-Links

• PubChem: 6453389
• LOTUS: LTS0070671
• wikiData: Q105100642