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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL249450
CHEMBL249450
Compound Name
ChEMBL Synonyms 3-O-Caffeoylquinic Acid
Max Phase 0
Trade Names
Molecular Formula C16H18O9

Additional synonyms for CHEMBL249450 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-NXLLHMKUSA-N

Clinical Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

Alternate Forms of Compound in ChEMBL


CHEMBL249450

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
354.3 354.0951 -0.34 1 5 No No ACID


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms Num Alerts QED Weighted
3.9 - .37 -3.21 1 25 3 0.24

Compound Cross References

ChemSpider ChemSpider:CWVRJTMFETXNAD-NXLLHMKUSA-N
Wikipedia Neochlorogenic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL249450



KEGG Ligand C17147
ChEBI 16384
eMolecules 25719121 32453077
FDA SRS O4601UER1Z
PubChem: Thomson Pharma 14896487
PubChem 5280633

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