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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL282731
CHEMBL282731
Compound Name CICHORIC ACID
ChEMBL Synonyms cichoric acid | L-chicoric acid
Max Phase 0
Trade Names
Molecular Formula C22H18O12

Additional synonyms for CHEMBL282731 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)\C=C\c2cc ...
Download SMILES
Standard InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19( ...
Download InChI
Standard InChI Key YDDGKXBLOXEEMN-IABMMNSOSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL282731

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
474.4 474.0798 2.39 11 208.11 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 6 2 12 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.43 - 3.09 -1.68 2 34 0.16

Structural Alerts

There are 11 structural alerts for CHEMBL282731. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YDDGKXBLOXEEMN-IABMMNSOSA-N
PubChem SID: 144208253 SID: 17389106
Wikipedia Cichoric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL282731



ACToR 70831-56-0 6537-80-0
BindingDB 50076273
Brenda 163387
ChEBI 3594
EPA CompTox Dashboard DTXSID0033332
FDA SRS S4YY3V8YHD
KEGG Ligand C10437
Mcule MCULE-6145113836
Nikkaji J431.736J J749.364I
PubChem 5281764
PubChem: Thomson Pharma 14809758
SureChEMBL SCHEMBL964775
ZINC ZINC000004098726

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