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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) ...
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-NXLLHMKUSA-N

Sources

  • Scientific Literature

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 #Rotatable Bonds Polar Surface Area Molecular Species
354.3 354.0951 -0.34 5 164.74 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 CHEMBL249450. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CWVRJTMFETXNAD-NXLLHMKUSA-N
Wikipedia Neochlorogenic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL249450



ACToR 906-33-2
Brenda 43563 61041
ChEBI 16384
eMolecules 25719121 32453077
FDA SRS O4601UER1Z
KEGG Ligand C17147
Mcule MCULE-1539064371
Metabolights MTBLC16384
MolPort MolPort-001-740-201
Nikkaji J443.985F J1.453.978F
PubChem 5280633
PubChem: Thomson Pharma 14896487
SureChEMBL SCHEMBL13567302
ZINC ZINC000004096248

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