NAV

Tocotrienol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Tocotrienol
DrugBank Accession Number
DB12647
Background

Tocotrienol has been investigated for the treatment of Cholesterol Lowering.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 382.5787
Monoisotopic: 382.28718046
Chemical Formula
C26H38O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
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OrlistatOrlistat can cause a decrease in the absorption of Tocotrienol resulting in a reduced serum concentration and potentially a decrease in efficacy.
Food Interactions
Not Available

Products

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Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Diterpenoids
Direct Parent
Diterpenoids
Alternative Parents
1-benzopyrans / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Oxacyclic compounds / Hydrocarbon derivatives
Substituents
1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Chromane / Diterpenoid / Ether / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0867I0N41V
CAS number
6829-55-6
InChI Key
GJJVAFUKOBZPCB-ZGRPYONQSA-N
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+
IUPAC Name
2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=CC(O)=CC=C2O1

References

General References
Not Available
Human Metabolome Database
HMDB0036368
PubChem Compound
9929901
PubChem Substance
347828854
ChemSpider
8105532
RxNav
578285
ChEMBL
CHEMBL120643
Wikipedia
Tocotrienol

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
4CompletedTreatmentObesity1
3TerminatedPreventionHigh Cholesterol1
2CompletedTreatmentBreast Cancer1
2CompletedTreatmentOvarian Cancer1
2RecruitingOtherEnd-stage Liver Disease (ESLD) / Fatty Liver, Non-alcoholic Fatty Liver Disease, NAFLD / Non Alcoholic Steatohepatitis (NASH)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
CapsuleOral50 mg
CapsuleOral
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000793 mg/mLALOGPS
logP7.68ALOGPS
logP7.75Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)10.01Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity122.8 m3·mol-1Chemaxon
Polarizability48.17 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-07vj-5596000000-0cd0f7278392f77a6fc8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2297000000-f2d6262af21d49046d94
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-910c7ba8ab55118a7401
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0230-0549000000-8def072e562df9c525f7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01e9-4293000000-fa8b35ef7956e7596e22
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-102a-5953000000-502c840dfe4530b1c99e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00o0-8952000000-22ecfde2c39c635090a6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-207.8967489
predicted
DarkChem Lite v0.1.0
[M-H]-195.78839
predicted
DeepCCS 1.0 (2019)
[M+H]+209.7744489
predicted
DarkChem Lite v0.1.0
[M+H]+198.14638
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.8569489
predicted
DarkChem Lite v0.1.0
[M+Na]+204.99538
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:25 / Updated at June 12, 2020 16:53