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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL450745
CHEMBL450745
Compound Name EUGENIIN
ChEMBL Synonyms Eugeniin
Max Phase 0
Trade Names
Molecular Formula C41H30O26

Additional synonyms for CHEMBL450745 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4 ...
Download SMILES
Standard InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34- ...
Download InChI
Standard InChI Key JCGHAEBIBSEQAD-UUUCSUBKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL450745

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
938.7 938.1025 3.76 9 444.18 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
26 15 3 26 15 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.5 - 3.14 2.82 5 67 0.07

Structural Alerts

There are 9 structural alerts for CHEMBL450745. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JCGHAEBIBSEQAD-UUUCSUBKSA-N
Wikipedia Tellimagrandin_II

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL450745



ACToR 58970-75-5
BindingDB 50250989
Brenda 123071 193528
ChEBI 4916
KEGG Ligand C10224
Metabolights MTBLC4916
Nikkaji J304.363K
PubChem 442679
PubChem: Drugs of the Future 85197638
PubChem: Thomson Pharma 14914341
SureChEMBL SCHEMBL618554
ZINC ZINC000169362758

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