IMPPAT Phytochemical information: 
Vitamin E
Vitamin E
Summary

SMILES: C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C
InChI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
InChIKey: GVJHHUAWPYXKBD-IEOSBIPESA-N
DeepSMILES: C[C@@H]CCC[C@]C)CCccO6)cC)ccc6C))O))C)))))))))))CCC[C@@H]CCCCC)C)))))C
Scaffold Graph/Node/Bond level: c1ccc2c(c1)CCCO2
Scaffold Graph/Node level: C1CCC2OCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Quinone and hydroquinone lipids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Meroterpenoids
NP Classifier Class: Prenyl quinone meroterpenoids
Synonymous chemical names:
alpha tocopherol, alpha-tocopherol, tocopherol, tocopherol, alpha-, vitamin e, α-tocopherol
External chemical identifiers:
CID:14985; ChEMBL:CHEMBL47; ChEBI:18145; ZINC:ZINC000004095858; FDASRS:N9PR3490H9; SureChEMBL:SCHEMBL3097; MolPort-000-735-907
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Vitamin E
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Vitamin E
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.3586
Vitamin E
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -1.33
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
Vitamin E
Phytochemical - Predicted human target protein associations
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000211122GSTA3875
ENSP00000215812SEC14L3847
ENSP00000215832MAPK1700
ENSP00000221130GSR963
ENSP00000221138PPP2CB800
ENSP00000221700CYP4F2912
ENSP00000221930TGFB1844
ENSP00000223095SERPINE1818
ENSP00000226574NFKB1723
ENSP00000231449IL4841
ENSP00000232217RBP2800
ENSP00000236850APOA1853
ENSP00000241052CAT901
ENSP00000246337UROD725
ENSP00000247161ELK1700
ENSP00000255030CRP919
ENSP00000255858SEC14L4847
ENSP00000258743IL6887
ENSP00000260116TTPA994
ENSP00000261693SCARB1861
ENSP00000263025MAPK3726
ENSP00000263431PRKCG833
ENSP00000263686SELP818
ENSP00000264110ATF2700
ENSP00000264896SCARB2828
ENSP00000283916TMPRSS11D786
ENSP00000287820PPARG954
ENSP00000295256HPGDS878
ENSP00000297268COL1A2800
ENSP00000305355PRKCB800
ENSP00000305422CEBPB700
ENSP00000308165CD36828
ENSP00000311032CASP3772
ENSP00000312029UCP2825
ENSP00000316203SEC14L2884
ENSP00000320709ADIPOQ851
ENSP00000324648CYP2B6818
ENSP00000326366PSEN1823
ENSP00000328405DGKA800
ENSP00000330237CASP9739
ENSP00000335620GSTA1874
ENSP00000336528NR1I2815
ENSP00000337838RTN4786
ENSP00000346103GPX4941
ENSP00000353483MAPK8749
ENSP00000354581GPX6934
ENSP00000356438PTGS2956
ENSP00000356694FASLG819
ENSP00000356954CTGF819
ENSP00000357204CRABP2800
ENSP00000359998GSTA4874
ENSP00000360266JUN745
ENSP00000363512ALOX5872
ENSP00000367207MYC835
ENSP00000373477GPX3942
ENSP00000374265GPX2947
ENSP00000381607GSTP1845
ENSP00000407375GPX1948
ENSP00000408695PRKCA965
ENSP00000418447PPP2CA800
ENSP00000420168GSTA2875
ENSP00000451040PGF818
ENSP00000466799HSD17B1800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.