ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL595069
CHEMBL595069
Compound Name IODORESINIFERATOXIN
ChEMBL Synonyms Iodoresiniferatoxin | 5-Iodoresiniferatoxin | 5-Iodo-Resiniferatoxin
Max Phase 0
Trade Names
Molecular Formula C37H39IO9

Additional synonyms for CHEMBL595069 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@ ...
Download SMILES
Standard InChI InChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-3 ...
Download InChI
Standard InChI Key TZUJORCXGLGWDV-DZBJMWFRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL595069

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
754.6 754.1639 6.08 9 120.75 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 2 9 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.41 - 8.75 8.71 2 47 0.18

Structural Alerts

There are 11 structural alerts for CHEMBL595069. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TZUJORCXGLGWDV-DZBJMWFRSA-N
Wikipedia Iodoresiniferatoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL595069



BindingDB 50305278
Guide to Pharmacology 4109
Nikkaji J2.183.766K
PubChem 6324614
ZINC ZINC000095537470

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