Details of the Drug

General Information of Drug (ID: DM1UE67)

Drug Name
TOCOTRIENOL
Synonyms 2-Methyl-2-[[4,8,12-trimethyl-3(E),7(E),11(E)]-tridecatrienyl]-3,4-dihydro-2H-benzo[b]pyran-6-ol
Indication
Disease Entry ICD 11 Status REF
Hyperlipidaemia 5C80 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 382.6
Logarithm of the Partition Coefficient (xlogp) 8.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C26H38O2
IUPAC Name
2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
Canonical SMILES
CC(=CCC/C(=C/CC/C(=C/CCC1(CCC2=C(O1)C=CC(=C2)O)C)/C)/C)C
InChI
InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+
InChIKey
GJJVAFUKOBZPCB-ZGRPYONQSA-N
Cross-matching ID
PubChem CID
9929901
CAS Number
6829-55-6
DrugBank ID
DB12647
TTD ID
D03VFL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
HMG-CoA reductase (HMGCR) TTPADOQ HMDH_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 3A5 (CYP3A5) OTSXFBXB CP3A5_HUMAN Drug Response [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hyperlipidaemia
ICD Disease Classification 5C80
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
HMG-CoA reductase (HMGCR) DTT HMGCR 1.01E-05 0.65 1.53
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Vitamin E: tocopherols and tocotrienols as potential radiation countermeasures. J Radiat Res. 2013 Nov 1;54(6):973-88.
2 Inhibitory effect of delta-tocotrienol, a HMG CoA reductase inhibitor, on monocyte-endothelial cell adhesion. J Nutr Sci Vitaminol (Tokyo). 2002 Oct;48(5):332-7.
3 Vitamin E analogues differentially inhibit human cytochrome P450 3A (CYP3A)-mediated oxidative metabolism of lithocholic acid: Impact of -tocotrienol on lithocholic acid cytotoxicity. Toxicology. 2019 Jul 1;423:62-74. doi: 10.1016/j.tox.2019.05.005. Epub 2019 May 15.