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

Structural Alerts

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

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

Compound Cross References

ChemSpider ChemSpider:TZUJORCXGLGWDV-DZBJMWFRSA-N
Wikipedia Iodoresiniferatoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL595069



BindinDB 50305278
Nikkaji J2.183.766K
PubChem 6324614

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