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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL401058
CHEMBL401058
Compound Name CINCHONAIN IA
ChEMBL Synonyms Cinchonain Ia
Max Phase 0
Trade Names
Molecular Formula C24H20O9

Additional synonyms for CHEMBL401058 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1Cc2c(O)cc3OC(=O)C[C@@H](c4ccc(O)c(O)c4)c3c2O[C@@H]1c ...
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Standard InChI InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20- ...
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Standard InChI Key LKCOZWLUAKSRQM-IBUUURQNSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL401058

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
452.4 452.1107 3.16 2 156.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 6 1 9 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.02 - 1.46 1.44 3 33 0.2

Structural Alerts

There are 6 structural alerts for CHEMBL401058. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LKCOZWLUAKSRQM-IBUUURQNSA-N
Wikipedia Cinchonain-Ib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL401058



EPA CompTox Dashboard DTXSID00440220
Nikkaji J585.618C
PubChem 10456516
PubChem: Thomson Pharma 15478309
SureChEMBL SCHEMBL1918126

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