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 SDF2D 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