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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL232202
CHEMBL232202
Compound Name ARBUTIN
ChEMBL Synonyms Arbutin
Max Phase 0
Trade Names
Molecular Formula C12H16O7

Additional synonyms for CHEMBL232202 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1- ...
Download InChI
Standard InChI Key BJRNKVDFDLYUGJ-RMPHRYRLSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL232202

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
272.3 272.0896 -1.43 3 119.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.1 - -1.35 -1.35 1 19 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL232202. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PubChem SID: 144205062 SID: 144212745 SID: 170465722 SID: 93576640
Wikipedia Arbutin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL232202



ACToR 497-76-7
BindingDB 50219502
Brenda 111048 124763 1101 111049 94612 74434 110252 102890 32092 21617 104022
ChEBI 18305
ChemicalBook CB6670456
DrugBank DB11217
DrugCentral 4267
eMolecules 478502
EPA CompTox Dashboard DTXSID7040152
FDA SRS C5INA23HXF
IBM Patent System A3F73D3B6F027B576E9B757770E4E97F
KEGG Ligand C06186
LINCS LSM-5255
Metabolights MTBLC18305
MolPort MolPort-001-742-322
Nikkaji J6.104B
PubChem 440936
PubChem: Thomson Pharma 15466811 14848429
Rhea 18305
Selleck Arbutin(Uva,-p-Arbutin)
SureChEMBL SCHEMBL36351
ZINC ZINC000000518554

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