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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL598951
CHEMBL598951
Compound Name BRAZILIN
ChEMBL Synonyms Brazilin
Max Phase 0
Trade Names
Molecular Formula C16H14O5

Additional synonyms for CHEMBL598951 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2[C@H]3c4cc(O)c(O)cc4C[C@@]3(O)COc2c1
Standard InChI InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18 ...
Download InChI
Standard InChI Key UWHUTZOCTZJUKC-JKSUJKDBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL598951

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
286.3 286.0841 1.93 0 90.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.87 - 1.08 1.07 2 21 0.56

Structural Alerts

There are 2 structural alerts for CHEMBL598951. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UWHUTZOCTZJUKC-JKSUJKDBSA-N
Wikipedia Brazilin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL598951



ACToR 22562-62-5
Brenda 59321
ChEBI 3170
eMolecules 29479158
FDA SRS FZ39SW1K10
KEGG Ligand C09920
Metabolights MTBLC3170
MolPort MolPort-039-052-357
Nikkaji J631.276D
PubChem 73384
PubChem: Drugs of the Future 12013640
PubChem: Thomson Pharma 14897822
SureChEMBL SCHEMBL157997
ZINC ZINC000000899553

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