MIXED TOCOPHEROLS CONCENTRATE
Relevant Data
Food Additives Approved by European Union:
General Information
| CAS number: | 59-02-9 (VITAMIN E) |
| INS: | 306 |
| Functional Class: |
Food Additives ANTIOXIDANT |
From apps.who.int
Evaluations
| Evaluation year: | 1973 |
| ADI: | 0-2 mg/kg bw |
| Meeting: | 17 |
| Specs Code: | R (1977) |
| Report: | NMRS 53/TRS 539-JECFA 17/19 |
| Tox Monograph: | FAS 5/NMRS 53A-JECFA 17/208 |
| Specification: | NMRS 57-JECFA 21/91 (1977) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14985 |
| IUPAC Name | (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol |
| 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 |
| InChI Key | GVJHHUAWPYXKBD-IEOSBIPESA-N |
| Canonical SMILES | CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O |
| Molecular Formula | C29H50O2 |
| Wikipedia | vitamin E |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 430.717 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 12 |
| Complexity | 503.0 |
| 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 Area | 29.5 |
| Monoisotopic Mass | 430.381 |
| Exact Mass | 430.381 |
| XLogP3 | None |
| XLogP3-AA | 10.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9767 |
| Human Intestinal Absorption | HIA+ | 0.9795 |
| Caco-2 Permeability | Caco2+ | 0.8484 |
| P-glycoprotein Substrate | Substrate | 0.7189 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7598 |
| Inhibitor | 0.7802 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7882 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7187 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6949 |
| CYP450 2D6 Substrate | Non-substrate | 0.7813 |
| CYP450 3A4 Substrate | Substrate | 0.7533 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8122 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7762 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7192 |
| Non-inhibitor | 0.6449 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8813 |
| Fish Toxicity | High FHMT | 0.9394 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9960 |
| Honey Bee Toxicity | High HBT | 0.7221 |
| Biodegradation | Not ready biodegradable | 0.9965 |
| Acute Oral Toxicity | III | 0.7164 |
| Carcinogenicity (Three-class) | Non-required | 0.7474 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5216 | LogS |
| Caco-2 Permeability | 1.6020 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1598 | LD50, mol/kg |
| Fish Toxicity | 0.0264 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.0192 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Quinone and hydroquinone lipids |
| Intermediate Tree Nodes | Vitamin E compounds |
| Direct Parent | Tocopherols |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Tocopherol - Diterpenoid - 1-benzopyran - Benzopyran - Chromane - Alkyl aryl ether - Benzenoid - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This 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