ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL465843
CHEMBL465843
Compound Name PIPLARTINE
ChEMBL Synonyms Piplartine
Max Phase 0
Trade Names
Molecular Formula C17H19NO5

Additional synonyms for CHEMBL465843 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC
Standard InChI InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8- ...
Download InChI
Standard InChI Key VABYUUZNAVQNPG-BQYQJAHWSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL465843

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
317.3 317.1263 2.14 5 65.07 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.42 2.42 1 23 0.78

Structural Alerts

There are 4 structural alerts for CHEMBL465843. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VABYUUZNAVQNPG-BQYQJAHWSA-N
PubChem SID: 26750045 SID: 56463583
Wikipedia Piperlongumine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL465843



ACToR 20069-09-4
Brenda 88429 171815
ChEBI 8241
eMolecules 593850
FDA SRS SGD66V4SVJ
Human Metabolome Database HMDB0030341
KEGG Ligand C10166
LINCS LSM-42914
MolPort MolPort-001-741-398
Nikkaji J1.741.941B J14.252B
PubChem 637858
PubChem: Thomson Pharma 15049268
SureChEMBL SCHEMBL173092
ZINC ZINC000000899053

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