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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449392
CHEMBL449392
Compound Name CORILAGIN
ChEMBL Synonyms Corilagin
Max Phase 0
Trade Names
Molecular Formula C27H22O18

Additional synonyms for CHEMBL449392 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c(O)cc4C(=O) ...
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Standard InChI InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22( ...
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Standard InChI Key TUSDEZXZIZRFGC-XIGLUPEJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL449392

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
634.5 634.0806 1.13 3 310.65 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
18 11 3 18 11 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.53 - 1.07 .77 3 45 0.14

Structural Alerts

There are 9 structural alerts for CHEMBL449392. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TUSDEZXZIZRFGC-XIGLUPEJSA-N
Wikipedia Corilagin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449392



ACToR 23094-69-1
BindingDB 50242279
ChEBI 3884
eMolecules 32452885
Human Metabolome Database HMDB0031457
IBM Patent System 15966E5BB2438987D7DDD461C05A6513
KEGG Ligand C10219
MolPort MolPort-020-005-758
Nikkaji J338.244C
PubChem 73568
PubChem: Drugs of the Future 85197619
PubChem: Thomson Pharma 15385448 14887787
SureChEMBL SCHEMBL329080
ZINC ZINC000004098612

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