ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200829
CHEMBL1200829
Compound Name GLUCONOLACTONE
ChEMBL Synonyms E575 | GLUCONOLACTONE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C6H10O6

Additional synonyms for CHEMBL1200829 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H ...
Download InChI
Standard InChI Key PHOQVHQSTUBQQK-SQOUGZDYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200829

Molecule Features

CHEMBL1200829 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov GLUCONOLACTONE
The Cochrane Collaboration GLUCONOLACTONE

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 CHEMBL1200829. 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
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.999
CHEMBL5921 Bifunctional protein NCOAT Homo sapiens 0.964
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.964
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.928
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.885
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.744
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.572
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 0.392
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 0.372
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.326
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.228



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.999
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 0.999
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.998
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.996
CHEMBL5921 Bifunctional protein NCOAT Homo sapiens 0.992
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.927
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 0.920
CHEMBL2982 Adenosine kinase Toxoplasma gondii 0.847
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.830
CHEMBL2361 Thymidylate kinase Mycobacterium tuberculosis 0.779
CHEMBL2883 Thymidine kinase, cytosolic Homo sapiens 0.742
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.689
CHEMBL1973 Tyrosinase Homo sapiens 0.653
CHEMBL3589 Adenosine kinase Homo sapiens 0.609
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 0.600
CHEMBL4580 Thymidine kinase, mitochondrial Homo sapiens 0.556
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.435
CHEMBL4176 Alpha-L-fucosidase I Homo sapiens 0.326
CHEMBL3106 Thymidine phosphorylase Homo sapiens 0.320

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
178.1 178.0477 -2.23 1 107.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.13 - -3.47 -3.47 0 12 0.34

Structural Alerts

There are 1 structural alerts for CHEMBL1200829. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PHOQVHQSTUBQQK-SQOUGZDYSA-N
DailyMed gluconolactone
PubChem SID: 144204936 SID: 144207627 SID: 170465327 SID: 26748700
Wikipedia Glucono_delta-lactone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200829



ACToR 1335-57-5 4253-68-3
BindingDB 50366565
Brenda 125131 44159 12792 42869 155719 467 129738 47627 3341 97795 47861 5961 20280 46238 148261 47188 34608 3470 90429 2956 2196
ChEBI 16217
DrugBank DB04564
DrugCentral 5144
eMolecules 514568
EPA CompTox Dashboard DTXSID0026549
FDA SRS WQ29KQ9POT
Human Metabolome Database HMDB0000150
IBM Patent System 2A4D908500A3FEDA610144E2B474FAF0
KEGG Ligand C00198
Mcule MCULE-9821020615
Metabolights MTBLC16217
MolPort MolPort-003-934-944
Nikkaji J1.174F
PDBe LGC
PubChem 7027
PubChem: Thomson Pharma 15171277 15120570
Rhea 16217
SureChEMBL SCHEMBL15320
ZINC ZINC000002539702

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