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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL399336
CHEMBL399336
Compound Name CONVALLATOXIN
ChEMBL Synonyms Convallatoxin
Max Phase 0
Trade Names
Molecular Formula C29H42O10

Additional synonyms for CHEMBL399336 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[ ...
Download SMILES
Standard InChI InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3- ...
Download InChI
Standard InChI Key HULMNSIAKWANQO-JQKSAQOKSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL399336

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
550.7 550.2778 0.75 4 162.98 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 5 1 10 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.04 - .06 .06 0 39 0.19

Structural Alerts

There are 12 structural alerts for CHEMBL399336. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HULMNSIAKWANQO-JQKSAQOKSA-N
PubChem SID: 50109901
Wikipedia Convallatoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL399336



ChEBI 27663
eMolecules 29479548 30512670
FDA SRS JY264VIR1Y
IBM Patent System FE2FFA579AF962E91A4B324328491F1B
KEGG Ligand C08858
LipidMaps LMST01120013
Metabolights MTBLC27663
Nikkaji J6.240E
PubChem 441852
PubChem: Thomson Pharma 14861562
SureChEMBL SCHEMBL308440
ZINC ZINC000008214530

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