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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
MolPort MolPort-020-006-014
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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