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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL96783
CHEMBL96783
Compound Name XYLITOL
ChEMBL Synonyms Xylitol | E967
Max Phase 3
Trade Names
Molecular Formula C5H12O5

Additional synonyms for CHEMBL96783 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H](O)[C@H](O)[C@@H](O)CO
Standard InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5 ...
Download InChI
Standard InChI Key HEBKCHPVOIAQTA-SCDXWVJYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL96783

Molecule Features

CHEMBL96783 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
DIABETES MELLITUSD003920EFO:0000400DIABETES MELLITUS2ClinicalTrials
CYSTIC FIBROSISD003550Orphanet:586CYSTIC FIBROSIS1ClinicalTrials
DENTAL CARIESD003731EFO:0003819DENTAL CARIES3ClinicalTrials

Clinical Data

ClinicalTrials.gov XYLITOL
The Cochrane Collaboration XYLITOL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL96783. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.982
CHEMBL2854 Cholecystokinin B receptor Mus musculus 0.943
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.519
CHEMBL5522 Transient receptor potential cation channel subfamily V member 3 Homo sapiens 0.382
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.278
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 0.259
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.245
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.207



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.993
CHEMBL3513 Acidic alpha-glucosidase Rattus norvegicus 0.990
CHEMBL2854 Cholecystokinin B receptor Mus musculus 0.946
CHEMBL2074 Maltase-glucoamylase Homo sapiens 0.794
CHEMBL5522 Transient receptor potential cation channel subfamily V member 3 Homo sapiens 0.429
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.428
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 0.315
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.224

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
152.2 152.0685 -2.43 4 101.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 5 0 5 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.24 - -2.65 -2.65 0 10 0.31

Structural Alerts

There are 1 structural alerts for CHEMBL96783. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HEBKCHPVOIAQTA-SCDXWVJYSA-N
PubChem SID: 144208254
Wikipedia Xylitol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL96783



Brenda 9547 1921 416
ChEBI 17151
DrugBank DB01904
DrugCentral 4604
eMolecules 513262
EPA CompTox Dashboard DTXSID7042514
FDA SRS VCQ006KQ1E
IBM Patent System E4753C1B7ACD3F413707E1B12E7F727F
KEGG Ligand C00379
Metabolights MTBLC17151
Nikkaji J3.905E
PDBe XYL
PubChem: Thomson Pharma 15170911
Recon xylt
SureChEMBL SCHEMBL4250
ZINC ZINC000100018612

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HEBKCHPVOIAQTA-SCDXWVJYSA-N spacer
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