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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL239559
CHEMBL239559
Compound Name ISOORIENTIN
ChEMBL Synonyms Isoorientin
Max Phase 0
Trade Names
Molecular Formula C21H20O11

Additional synonyms for CHEMBL239559 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O) ...
Download SMILES
Standard InChI InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11 ...
Download InChI
Standard InChI Key ODBRNZZJSYPIDI-VJXVFPJBSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL239559

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
448.4 448.1006 -0.2 3 201.28 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 8 2 11 8 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.9 - .91 -1.02 3 32 0.25

Structural Alerts

There are 5 structural alerts for CHEMBL239559. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ODBRNZZJSYPIDI-VJXVFPJBSA-N
PubChem SID: 26756946 SID: 85148701
Wikipedia Orientin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL239559



ACToR 4261-42-1
ChEBI 17965
ChemicalBook CB5151208
eMolecules 35875928
FDA SRS A37342TIX1
IBM Patent System 51AB2A9C5A7C06904CC4EE6738C9295B
KEGG Ligand C01821
MolPort MolPort-006-823-901
Nikkaji J14.555F
PubChem 114776
PubChem: Drugs of the Future 57304419
PubChem: Thomson Pharma 15404522
SureChEMBL SCHEMBL23761
ZINC ZINC000004349262

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