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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL382408
CHEMBL382408
Compound Name PENTAGALLOYL GLUCOSE
ChEMBL Synonyms Pentagalloyl Glucose | Pentagalloylglucose
Max Phase 0
Trade Names
Molecular Formula C41H32O26

Additional synonyms for CHEMBL382408 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(cc(O)c1O)C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3) ...
Download SMILES
Standard InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11- ...
Download InChI
Standard InChI Key QJYNZEYHSMRWBK-NIKIMHBISA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL382408

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
940.7 940.1182 4.07 16 444.18 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
26 15 3 26 15 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.37 - 2.99 2.97 5 67 0.05

Structural Alerts

There are 9 structural alerts for CHEMBL382408. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QJYNZEYHSMRWBK-NIKIMHBISA-N
PubChem SID: 506029
Wikipedia 1,2,3,4,6-Pentagalloyl_glucose

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL382408



ACToR 14937-32-7
BindingDB 50241052
ChEBI 18082
eMolecules 6863420
FDA SRS 3UI3K8W93I
IBM Patent System 87CA6A7CB6DEC522D8405F13097F7545
KEGG Ligand C04576
Mcule MCULE-3599077747
MolPort MolPort-001-741-210
Nikkaji J277.746K
PubChem 65238
PubChem: Drugs of the Future 12013815
PubChem: Thomson Pharma 14865525 14938809
SureChEMBL SCHEMBL640108
ZINC ZINC000169292785

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