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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL459056
CHEMBL459056
Compound Name CONIFERIN
ChEMBL Synonyms Coniferin
Max Phase 0
Trade Names
Molecular Formula C16H22O8

Additional synonyms for CHEMBL459056 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C\CO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2 ...
Download SMILES
Standard InChI InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(2 ...
Download InChI
Standard InChI Key SFLMUHDGSQZDOW-FAOXUISGSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL459056

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
342.3 342.1315 -1.12 6 128.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.81 - -1.45 -1.45 1 24 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL459056. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SFLMUHDGSQZDOW-FAOXUISGSA-N
PubChem SID: 47193444

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL459056



ACToR 531-29-3
BindingDB 50269612
Brenda 3993
ChEBI 16220
eMolecules 6853336
FDA SRS M6616XLU2J
Human Metabolome Database HMDB0013682
KEGG Ligand C00761
Mcule MCULE-3230513022
Metabolights MTBLC16220
MolPort MolPort-001-741-026
Nikkaji J246.057B J6.979E
PubChem 5280372
PubChem: Thomson Pharma 15075701
Rhea 16220
SureChEMBL SCHEMBL321115
ZINC ZINC000013132552

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