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ChEMBL Statistics
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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) ...
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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

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 NEUTRAL


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
13.18 6.55 -.48 -.56 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
ChEBI 16112
eMolecules 492483 29541115
FDA SRS 318ADP12RI
Human Metabolome Database HMDB03164
KEGG Ligand C00852
LINCS LSM-43324
Mcule MCULE-8135887819
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

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