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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL540956
CHEMBL540956
Compound Name CINNAMTANNIN B1
ChEMBL Synonyms Cinnamtannin B1
Max Phase 0
Trade Names
Molecular Formula C45H36O18

Additional synonyms for CHEMBL540956 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc5O[C@ ...
Download SMILES
Standard InChI InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6- ...
Download InChI
Standard InChI Key BYSRPHRKESMCPO-LQNPQWRQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL540956

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
864.8 864.1902 4.24 4 320.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
18 14 3 18 14 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.75 - .56 .54 6 63 0.11

Structural Alerts

There are 4 structural alerts for CHEMBL540956. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BYSRPHRKESMCPO-LQNPQWRQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL540956



ChEBI 69304
eMolecules 31240095
FDA SRS H1059K9GIN
Human Metabolome Database HMDB0037672
KEGG Ligand C17631
Metabolights MTBLC69304
MolPort MolPort-044-727-634
Nikkaji J1.348.198I
NMRShiftDB 20175068
PubChem 475277

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