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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL525778
CHEMBL525778
Compound Name TOMATINE
ChEMBL Synonyms Tomatine
Max Phase 0
Trade Names
Molecular Formula C50H83NO21

Additional synonyms for CHEMBL525778 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1CC[C@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@ ...
Download SMILES
Standard InChI InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50) ...
Download InChI
Standard InChI Key REJLGAUYTKNVJM-SGXCCWNXSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL525778

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
1034.2 1033.5458 - - - -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
- - - - - -


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

Structural Alerts

There are no structural alerts for CHEMBL525778

Compound Cross References

ChemSpider ChemSpider:REJLGAUYTKNVJM-SGXCCWNXSA-N
PubChem SID: 144205083
Wikipedia Tomatine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL525778



ACToR 17406-45-0
Atlas alpha-tomatine
Brenda 194595
ChEBI 9630
EPA CompTox Dashboard DTXSID5040413
FDA SRS 31U6547O08
IBM Patent System 2B2C59F99A0E74641AF3676093599C06
KEGG Ligand C10827
LipidMaps LMST01150015
Metabolights MTBLC9630
Nikkaji J9.099I
PubChem 28523
PubChem: Drugs of the Future 12015561
SureChEMBL SCHEMBL239168

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