ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL410063
CHEMBL410063
Compound Name PAXILLINE
ChEMBL Synonyms Paxilline
Max Phase 0
Trade Names
Molecular Formula C27H33NO4

Additional synonyms for CHEMBL410063 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6 ...
Download SMILES
Standard InChI InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11- ...
Download InChI
Standard InChI Key ACNHBCIZLNNLRS-UBGQALKQSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL410063

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
435.6 435.241 3.96 1 82.55 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.74 - 4.75 4.75 2 32 0.63

Structural Alerts

There are 2 structural alerts for CHEMBL410063. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ACNHBCIZLNNLRS-UBGQALKQSA-N
PubChem SID: 11532974
Wikipedia Paxilline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL410063



BindingDB 50854
ChEBI 34907
eMolecules 1934635
FDA SRS 3T9U9Z96L7
Human Metabolome Database HMDB0030323
IBM Patent System E7159654837DEE75FA08B4B61D72F118
KEGG Ligand C13782
LINCS LSM-2849
Mcule MCULE-5541524519
MolPort MolPort-003-983-661
Nikkaji J31.896E
PubChem 105008
PubChem: Thomson Pharma 14807811
SureChEMBL SCHEMBL361232
ZINC ZINC000003996035

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