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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL254550
CHEMBL254550
Compound Name POLYGODIAL
ChEMBL Synonyms Polygodial
Max Phase 0
Trade Names
Molecular Formula C15H22O2

Additional synonyms for CHEMBL254550 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O
Standard InChI InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13 ...
Download InChI
Standard InChI Key AZJUJOFIHHNCSV-KCQAQPDRSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL254550

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
234.3 234.162 3.16 2 34.14 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.52 3.52 0 17 0.69

Structural Alerts

There are 7 structural alerts for CHEMBL254550. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AZJUJOFIHHNCSV-KCQAQPDRSA-N
PubChem SID: 468382
Wikipedia Polygodial

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL254550



ACToR 6754-20-7 469-67-0 68279-05-0
BindingDB 50318479
ChEBI 8305
eMolecules 30513045
FDA SRS 5FAF7T66M7
IBM Patent System AEF9E1A5DC62355AC52A47C2034617E8
KEGG Ligand C09712
MolPort MolPort-006-822-493
Nikkaji J20.540K
PubChem 72503
PubChem: Thomson Pharma 15121753
SureChEMBL SCHEMBL258239
ZINC ZINC000004098293

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