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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL28457
CHEMBL28457
Compound Name ALKANNIN
ChEMBL Synonyms E103
Max Phase 0
Trade Names
Molecular Formula C16H16O5

Additional synonyms for CHEMBL28457 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C
Standard InChI InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12 ...
Download InChI
Standard InChI Key NEZONWMXZKDMKF-JTQLQIEISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL28457

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
288.3 288.0998 2.44 3 94.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.34 - 2.34 1.84 1 21 0.59

Structural Alerts

There are 11 structural alerts for CHEMBL28457. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NEZONWMXZKDMKF-JTQLQIEISA-N
Wikipedia Alkannin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL28457



ACToR 517-89-5 517-88-4
Brenda 69083 18666
ChEBI 2578
eMolecules 30512613
FDA SRS 075CRZ9995
IBM Patent System AC8A1C36429467DCDA15EEB56115C887
KEGG Ligand C10292
Nikkaji J9.234G
PubChem 72521
PubChem: Thomson Pharma 15344977
SureChEMBL SCHEMBL33968
ZINC ZINC000002015151

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