ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL382408
CHEMBL382408
Compound Name PENTAGALLOYL GLUCOSE
ChEMBL Synonyms Pentagalloylglucose | Pentagalloyl Glucose
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

Structural Alerts

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

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

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

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