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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL469440
CHEMBL469440
Compound Name JUGLANIN
ChEMBL Synonyms Juglanin
Max Phase 0
Trade Names
Molecular Formula C20H18O10

Additional synonyms for CHEMBL469440 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H] ...
Download SMILES
Standard InChI InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26 ...
Download InChI
Standard InChI Key POQICXMTUPVZMX-UXYNSRGZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL469440

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
418.4 418.09 0.39 4 170.05 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 6 1 10 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.2 - 1.72 .11 3 30 0.35

Structural Alerts

There are 5 structural alerts for CHEMBL469440. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:POQICXMTUPVZMX-UXYNSRGZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL469440



IBM Patent System 93FFBA11526273168AC95A5D8B83CD5D
LipidMaps LMPK12111839
MolPort MolPort-039-337-099
Nikkaji J82.233G
PubChem 5318717
SureChEMBL SCHEMBL16618210
ZINC ZINC000033832091

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