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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL284616
CHEMBL284616
Compound Name CHLOROGENIC ACID
ChEMBL Synonyms NSC-407296
Max Phase 0
Trade Names
Molecular Formula C16H18O9

Additional synonyms for CHEMBL284616 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O) ...
Download SMILES
Standard InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16 ...
Download InChI
Standard InChI Key CWVRJTMFETXNAD-JUHZACGLSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL284616

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
354.3 354.0951 -0.34 5 164.75 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 6 1 9 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.9 - .37 -3.21 1 25 0.24

Structural Alerts

There are 8 structural alerts for CHEMBL284616. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CWVRJTMFETXNAD-JUHZACGLSA-N
PubChem SID: 56463713
Wikipedia Chlorogenic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL284616



ACToR 202650-88-2
BindingDB 50327036
Brenda 592 170352 139703 139702 46404 158336 20186 170417 169591
ChEBI 16112
DrugBank DB12029
eMolecules 492483 29541115
FDA SRS 318ADP12RI
Human Metabolome Database HMDB03164
KEGG Ligand C00852
LINCS LSM-43324
Mcule MCULE-8135887819
Metabolights MTBLC16112
MolPort MolPort-001-740-212 MolPort-035-394-873
Nikkaji J108.009A J954.882C
PubChem 1794427
PubChem: Drugs of the Future 123055296
PubChem: Thomson Pharma 14901019 14852127
Selleck Chlorogenic-acid
SureChEMBL SCHEMBL19466
ZINC ZINC000002138728

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