Benzyl alcohol xylopyranosyl-(1-6)-glucopyranoside

Details

• Internal ID: 6eefc230-12d0-4202-80fc-6173fc468a79
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-phenylmethoxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)O)O
• InChI: InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2
• InChI Key: WOGBNISMMIOPAZ-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₁₀
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.15259702 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -2.80

Synonyms

• Benzyl b-primeveroside
• MLS000876754
• MEGxp0_000053
• CHEMBL1371061
• ACon1_001508
• HMS2269N22
• NCGC00180432-01
• SMR000440567
• BRD-A42757376-001-01-6
• Benzyl alcohol beta-D-xylopyranosyl (1->6)-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	96.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.50%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.86%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	87.49%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.08%	97.09%
CHEMBL3891	P07384	Calpain 1	85.47%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	85.42%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.06%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.79%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.83%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.63%	99.17%

Plants that contains it

• Alangium chinense
• Alangium platanifolium
• Alangium premnifolium
• Camellia sinensis
• Chimonanthus praecox
• Gentiana scabra
• Helichrysum arenarium
• Jasminum sambac
• Laurus nobilis
• Mallotus macrostachyus
• Moringa oleifera
• Panax notoginseng
• Phyllolobium chinense
• Prunus domestica
• Prunus laurocerasus
• Rhodiola rosea
• Salacia chinensis
• Strychnos spinosa

Cross-Links

• PubChem: 14730864
• LOTUS: LTS0196477
• wikiData: Q105309488