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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL450911
CHEMBL450911
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C32H42O16

Additional synonyms for CHEMBL450911 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3 ...
Download SMILES
Standard InChI InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37 ...
Download InChI
Standard InChI Key ZJSJQWDXAYNLNS-FUPWJLLWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL450911

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
682.7 682.2473 -1.86 10 235.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
16 8 3 16 8 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.51 - -3.1 -3.1 2 48 0.14

Structural Alerts

There are 2 structural alerts for CHEMBL450911. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZJSJQWDXAYNLNS-FUPWJLLWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL450911



ACToR 63902-38-5
EPA CompTox Dashboard DTXSID50213522
MolPort MolPort-023-298-850
Nikkaji J292.921J
PubChem 174003
ZINC ZINC000095542869

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