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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47
CHEMBL47
Compound Name VITAMIN E
ChEMBL Synonyms Alpha Tocopherol | Tocopherol | Tocopherol (Vit E) | Vitamin E | Aquasol E | E307
Max Phase 0
Trade Names
Molecular Formula C29H50O2

Additional synonyms for CHEMBL47 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C) ...
Download SMILES
Standard InChI InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-1 ...
Download InChI
Standard InChI Key GVJHHUAWPYXKBD-IEOSBIPESA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL47

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
430.7 430.3811 8.84 12 29.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 1 2 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.4 - 10.96 10.96 1 31 0.36

Structural Alerts

There are 2 structural alerts for CHEMBL47. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GVJHHUAWPYXKBD-IEOSBIPESA-N
PubChem SID: 144204114 SID: 144206759 SID: 144209279 SID: 26754431 SID: 29215204 SID: 47193687
Wikipedia Alpha-Tocopherol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47



ACToR 11105-14-9
Atlas vitamin E alpha-tocopherol
Brenda 6033 5933
ChEBI 18145
ChemicalBook CB7132531 CB5275357
DrugBank DB00163
DrugCentral 4280
eMolecules 532461 29542088
EPA CompTox Dashboard DTXSID0026339
FDA SRS N9PR3490H9
Human Metabolome Database HMDB0001893
IBM Patent System 79F963FCA58A3E25A164F3CD680B6988
KEGG Ligand C02477
LipidMaps LMPR02020001
Mcule MCULE-3684036705
Metabolights MTBLC18145
MolPort MolPort-000-735-907
Nikkaji J24.260H
PDBe VIV
PharmGKB PA451900
PubChem 14985
PubChem: Drugs of the Future 87550942
PubChem: Thomson Pharma 14807564 14905397
Recon avite1
Rhea 18145
SureChEMBL SCHEMBL3097
ZINC ZINC000004095858

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