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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL484666
CHEMBL484666
Compound Name BRICKELLIN
ChEMBL Synonyms Brickellin
Max Phase 0
Trade Names
Molecular Formula C20H20O9

Additional synonyms for CHEMBL484666 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(Oc2cc(OC)c(OC)c(O)c2C1=O)c3cc(OC)c(OC)cc3O
Standard InChI InChI=1S/C20H20O9/c1-24-11-6-9(10(21)7-12(11)25-2)18-20(28-5 ...
Download InChI
Standard InChI Key USWPTYUGAMOLAB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL484666

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
404.4 404.1107 2.91 6 116.82 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.1 - 3.18 1.85 3 29 0.64

Structural Alerts

There are 5 structural alerts for CHEMBL484666. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:USWPTYUGAMOLAB-UHFFFAOYSA-N
Wikipedia Brickellin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL484666



EPA CompTox Dashboard DTXSID50551638
LipidMaps LMPK12113062
PubChem 13871363

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