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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL450111
CHEMBL450111
Compound Name ZANHASAPONIN A
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C48H74O21

Additional synonyms for CHEMBL450111 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2OC(= ...
Download SMILES
Standard InChI InChI=1S/C48H74O21/c1-18-26(51)28(53)32(57)38(64-18)67-35-30 ...
Download InChI
Standard InChI Key FOVJATQXFPGIBQ-MERMWVLUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL450111

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
987.1 986.4723 0 9 349.35 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
21 12 3 21 12 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.82 - 3.64 -1.11 0 69 0.08

Structural Alerts

There are 9 structural alerts for CHEMBL450111. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FOVJATQXFPGIBQ-MERMWVLUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL450111



BindingDB 50292377
Nikkaji J811.491I
PubChem 44593349
ZINC ZINC000255209644

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