Tocopherol-rich extract

Relevant Data

Food Additives Approved by WHO:

General Information

Chemical nameTocopherol-rich extract
E No.E 306
INS.306
CAS number59-02-9 (VITAMIN E)
GroupNo
Component of the group Group I, Additives (Group I)

From webgate.ec.europa.eu

Authorisation of the use of this additive in Food Additives

The additive is authorised to be used in the following category(ies):
category(ies) Individual restriction(s)/exception(s) footnote
  • Fats and oils essentially free from water (excluding anhydrous milkfat) (2.1)(legislation:1129/2011, applicable as from 01/06/2013)
  • quantum satis , except virgin oils and olive oils
  • Infant formulae as defined by Directive 2006/141/EC (13.1.1)(legislation:1129/2011, applicable as from 01/06/2013)

  • Follow-on formulae as defined by Directive 2006/141/EC (13.1.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 10 mg/kg
  • 16 E 306, E 307, E 308 and E 309 are authorised individually or in combination
  • Processed cereal-based foods and baby foods for infants and young children as defined by Directive 2006/125/EC (13.1.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 100 mg/kg , only fat-containing cereal-based foods including biscuits and rusks and baby foods
  • 19 E 304, E 306, E 307, E 308 and E 309 are authorised individually or in combination
  • Other foods for young children (13.1.4)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 100 mg/kg
  • 19 E 304, E 306, E 307, E 308 and E 309 are authorised individually or in combination

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID14985
IUPAC Name(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
InChIInChI=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
InChI KeyGVJHHUAWPYXKBD-IEOSBIPESA-N
Canonical SMILESCC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
Molecular FormulaC29H50O2
Wikipediavitamin E

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight430.717
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Complexity503.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 M A A A A A A A A A A A A A A A A A A A A A A A A A A 0 Q A A A A A A A A A C R A A A A G g A A C A A A D U S A m A A C B o A A B g C A A g B A A A A C C A A g I A A A i A A E C I g M J i K G M B q C e C C k w B E I u A f A w P A O w Q A D A A A Y A A C C A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area29.5
Monoisotopic Mass430.381
Exact Mass430.381
XLogP3None
XLogP3-AA10.7
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count31
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9767
Human Intestinal AbsorptionHIA+0.9795
Caco-2 PermeabilityCaco2+0.8484
P-glycoprotein SubstrateSubstrate0.7189
P-glycoprotein InhibitorNon-inhibitor0.7598
Inhibitor0.7802
Renal Organic Cation TransporterNon-inhibitor0.7882
Distribution
Subcellular localizationMitochondria0.7187
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6949
CYP450 2D6 SubstrateNon-substrate0.7813
CYP450 3A4 SubstrateSubstrate0.7533
CYP450 1A2 InhibitorNon-inhibitor0.8122
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7762
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7192
Non-inhibitor0.6449
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8813
Fish ToxicityHigh FHMT0.9394
Tetrahymena Pyriformis ToxicityHigh TPT0.9960
Honey Bee ToxicityHigh HBT0.7221
BiodegradationNot ready biodegradable0.9965
Acute Oral ToxicityIII0.7164
Carcinogenicity (Three-class)Non-required0.7474

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.5216LogS
Caco-2 Permeability1.6020LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.1598LD50, mol/kg
Fish Toxicity0.0264pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.0192pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassQuinone and hydroquinone lipids
Intermediate Tree NodesVitamin E compounds
Direct ParentTocopherols
Alternative Parents
Molecular FrameworkAromatic heteropolycyclic compounds
SubstituentsTocopherol - Diterpenoid - 1-benzopyran - Benzopyran - Chromane - Alkyl aryl ether - Benzenoid - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain.

From ClassyFire