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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL463064
CHEMBL463064
Compound Name BUFOTALIN
ChEMBL Synonyms Bufotalin
Max Phase 0
Trade Names
Molecular Formula C26H36O6

Additional synonyms for CHEMBL463064 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C ...
Download SMILES
Standard InChI InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28 ...
Download InChI
Standard InChI Key VOZHMAYHYHEWBW-NVOOAVKYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL463064

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
444.6 444.2512 2.4 3 93.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.39 2.39 0 32 0.65

Structural Alerts

There are 4 structural alerts for CHEMBL463064. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VOZHMAYHYHEWBW-NVOOAVKYSA-N
Wikipedia Bufotalin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL463064



ChEBI 80799
eMolecules 31239997
FDA SRS EGL9670I6P
KEGG Ligand C16923
Nikkaji J5.948J
PubChem 12302120
SureChEMBL SCHEMBL865713
ZINC ZINC000027631123

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