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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL250872
CHEMBL250872
Compound Name SYRINGIN
ChEMBL Synonyms Syringin
Max Phase 0
Trade Names
Molecular Formula C17H24O9

Additional synonyms for CHEMBL250872 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C\CO)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C ...
Download SMILES
Standard InChI InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-1 ...
Download InChI
Standard InChI Key QJVXKWHHAMZTBY-GCPOEHJPSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL250872

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
372.4 372.142 -1.11 7 138.07 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 5 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.75 - -1.55 -1.55 1 26 0.4

Structural Alerts

There are 2 structural alerts for CHEMBL250872. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QJVXKWHHAMZTBY-GCPOEHJPSA-N
PubChem SID: 22405500 SID: 50125602

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL250872



ACToR 118-34-3
BindingDB 50241356
Brenda 10789
ChEBI 9380
ChemicalBook CB0217631
eMolecules 5748843
EPA CompTox Dashboard DTXSID2042438
FDA SRS I6F5B11C96
KEGG Ligand C01533
Mcule MCULE-8688477045
Metabolights MTBLC9380
MolPort MolPort-001-740-440
Nikkaji J246.058K J5.297C
PubChem 5316860
Rhea 9380
SureChEMBL SCHEMBL409032 SCHEMBL17580208
ZINC ZINC000003779261

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