beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl

Details

• Internal ID: 4a378634-029d-4ee2-b6fa-1682463aaee8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
• SMILES (Canonical): C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2
• InChI Key: NGFMICBWJRZIBI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₇
• Molecular Weight: 286.28 g/mol
• Exact Mass: 286.10525291 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -1.20

Synonyms

• NSC5751
• Saligenin-.beta.-D-glucopyranoside
• .beta.-D-Glucopyranoside, 2-(hydroxymethyl)phenyl
• D-(-)-Salicin;Salicoside
• o-(Hydroxymethyl)phenyl .beta.-D-glucopyranoside
• NSC 5751
• MFCD00006590
• 2-(Hydroxymethyl)phenyl-.beta.-d-glucopyranoside
• Benzyl alcohol, o-glucoside
• MLS006011842
• CHEMBL315895
• SCHEMBL4533731
• SCHEMBL21984844
• SCHEMBL23623699
• BDBM85510
• NGFMICBWJRZIBI-UHFFFAOYSA-N
• HMS3656E09
• 2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
• NSC_5145
• 2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol
• AKOS025247673
• CAS_138-52-3
• NCI60_004404
• SMR001550505
• SY038043
• VS-12279
• FT-0603347
• 68329186-F80B-4F42-872B-6B53458EE17E

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	446.7 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.74%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.00%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	83.12%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.87%	96.00%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	82.24%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.92%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.67%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.76%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.67%	94.00%

Plants that contains it

• Aegle marmelos
• Alangium chinense
• Alangium platanifolium
• Alangium premnifolium
• Itoa orientalis
• Laguncularia racemosa
• Populus tremula
• Populus tremuloides

Cross-Links

• PubChem: 5145
• LOTUS: LTS0259785
• wikiData: Q105178875