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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 TOCOPHEROL (VIT E) | EPROLIN | TOCOPHERYL ACETATE, DL-ALPHA | Alpha Tocopherol | NATOPHEROL | VITAMIN E | AQUASOL E | TOCOPHEROL | TOCOPHERYL ACID SUCCINATE, D-ALPHA | TOCOPHERYL ACETATE, D-ALPHA | ALPHA-TOCOPHEROL | E307
Max Phase 4 (Approved)
Trade Names AQUASOL E | EPROLIN | Tocopherol | Alpha Tocopherol | NATOPHEROL
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

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL47

Molecule Features

CHEMBL47 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov VITAMIN E
The Cochrane Collaboration VITAMIN E

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 10.44 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

ATC A - ALIMENTARY TRACT AND METABOLISM
A11 - VITAMINS
A11H - OTHER PLAIN VITAMIN PREPARATIONS
A11HA - Other plain vitamin preparations
A11HA03 - tocopherol (vit E)

ChemSpider ChemSpider:GVJHHUAWPYXKBD-IEOSBIPESA-N
DailyMed alpha-tocopherol
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
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
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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