Canthaxanthin
Relevant Data
Food Additives Approved in the United States
Food Additives Approved by WHO:
General Information
| Chemical name | Canthaxanthin |
| E No. | E 161g |
| INS. | 161g |
| CAS number | 514-78-3 |
| Group | No |
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 |
|---|---|---|
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From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5281227 |
| IUPAC Name | 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
| InChI | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ |
| InChI Key | FDSDTBUPSURDBL-DKLMTRRASA-N |
| Canonical SMILES | CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C |
| Molecular Formula | C40H52O2 |
| Wikipedia | Canthaxanthin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 564.854 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 10 |
| Complexity | 1270.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 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 g Q A A A A A A A A A A A A A A A G g A A A A A A D g S A g A A C A A A A A A C I A q B S A A A A A A A g A A A I C A E A A E g I A B I A A Q A A A A A A g A A I g Q M I i M A P 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 A A A A = = |
| Topological Polar Surface Area | 34.1 |
| Monoisotopic Mass | 564.397 |
| Exact Mass | 564.397 |
| XLogP3 | None |
| XLogP3-AA | 11.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 9 |
| 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+ | 0.9261 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.7950 |
| P-glycoprotein Substrate | Substrate | 0.5280 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8592 |
| Non-inhibitor | 0.6769 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7542 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7381 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8037 |
| CYP450 2D6 Substrate | Non-substrate | 0.8752 |
| CYP450 3A4 Substrate | Substrate | 0.7204 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8436 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8125 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8848 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6046 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7390 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8886 |
| Non-inhibitor | 0.8527 | |
| AMES Toxicity | Non AMES toxic | 0.9206 |
| Carcinogens | Non-carcinogens | 0.8109 |
| Fish Toxicity | High FHMT | 0.7632 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8680 |
| Honey Bee Toxicity | High HBT | 0.8005 |
| Biodegradation | Not ready biodegradable | 0.7419 |
| Acute Oral Toxicity | III | 0.7546 |
| Carcinogenicity (Three-class) | Non-required | 0.5149 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8643 | LogS |
| Caco-2 Permeability | 1.9906 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0722 | LD50, mol/kg |
| Fish Toxicity | 1.1319 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2883 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Tetraterpenoids |
| Intermediate Tree Nodes | Carotenoids |
| Direct Parent | Xanthophylls |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Xanthophyll - Cyclohexenone - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. |
From ClassyFire