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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL495847
CHEMBL495847
Compound Name SAKURANIN
ChEMBL Synonyms Sakuranin
Max Phase 0
Trade Names
Molecular Formula C22H24O10

Additional synonyms for CHEMBL495847 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3C(=O)C[C ...
Download SMILES
Standard InChI InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4- ...
Download InChI
Standard InChI Key NEPMMBQHELYZIW-YMTXFHFDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL495847

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
448.4 448.1369 0.29 5 155.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 5 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.63 - -.02 -.02 2 32 0.43

Structural Alerts

There are 4 structural alerts for CHEMBL495847. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NEPMMBQHELYZIW-YMTXFHFDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL495847



ChEBI 81054
KEGG Ligand C17391
Metabolights MTBLC81054
Nikkaji J14.374J
PubChem 73607
ZINC ZINC000016951757

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