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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 E307 | Eprolin | Tocopheryl Acid Succinate, d-Alpha | Tocopheryl Acetate, dl-Alpha | Tocopheryl Acetate, d-Alpha | Alpha-tocopherol | Alpha Tocopherol | Aquasol E | Vitamin E | Natopherol | Tocopherol
Max Phase 4 (Approved)
Trade Names Eprolin | Aquasol E | Natopherol | Tocopherol | Alpha Tocopherol
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

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 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

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
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
ChEBI 18145
DrugBank DB00163
eMolecules 532461 29542088
FDA SRS N9PR3490H9
Human Metabolome Database HMDB01893
IBM Patent System 79F963FCA58A3E25A164F3CD680B6988
IBM Patents WO2003006057A1 US20080038332 WO2008133684A1 WO2008077779A1 EP1153548B1 WO2005042755A1 WO2005058938A2 EP2167015A2 EP2116259A1 WO2008037673A1 WO2001014424A2 WO1999062482A1 US20090317342 EP1478305A2 WO2008107149A2 WO2006048069A1 US7083743 US20030235596 EP1072247B1 US20100290807 EP0302097B1 US20080138390 US7858797 US6045826 US20020006426 EP1682541B1 US6376238 EP1079797A2 WO2006107949A2 EP1755565A2 EP2112198A1 EP1370215A2 WO2008010776A1 US20050281754 EP2237837A1 WO2006008392A1 US6506370 US20050171200 EP1408983A2 WO2005047265A1 EP1761248A1 WO2003045376A1 US20050063944 WO2008116054A1 US20020198174 WO2006131653A1 WO2000041545A2 EP1698337A1 US7736561 US7538133 WO2006100285A1 US20070281042 US7452552 US7666431 WO2008122421A1 WO1993020833A1 EP0957942B2 EP2091522A1 EP1723108A1 WO2004110396A1 WO2001091740A2 WO2007072022A2 EP0668854B1 US7300645 US20080207740 US20050006628 EP1545608A2 WO2010092479A2 WO2007105854A1 EP1891083A1 US4584253 WO2004091506A2 WO2009035496A1 WO2003054077A1 US20050095668 US5705486 US5767290 EP1051907A1 US20060063718 WO2006135763A2 WO2002017734A2 US20100261828 EP0694541B1 US7128922 WO2008025678A1 EP0695507A2 US20080268035 EP2266638A2 US5518902 US5830505 US4612194 EP0634110A3 WO2002062392A2 US20070104810 EP0822803B1 WO2002089778A2 EP1292578A1 US5998517 US6204285 WO2007030934A2
KEGG Ligand C02477
Mcule MCULE-3684036705
Nikkaji J24.260H
PDBe VIV
PharmGKB PA451900
PubChem 14985
PubChem: Drugs of the Future 87550942
PubChem: Thomson Pharma 14807564 14905397
Recon avite1
SureChEMBL SCHEMBL3097
ZINC ZINC04095858

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