LYCOPENE
Relevant Data
Food Additives Approved in the United States
Food Additives Approved by European Union:
General Information
| Chemical Names: | GAMMA,gamma-CAROTENE |
| CAS number: | 502-65-8 |
| FEMA number: | 4110 |
| INS: | 160d |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 2009 |
| ADI: | NOT SPECIFIED |
| Meeting: | 21 |
| Specs Code: | O |
| Comments: | group ADI “not specified” for lycopene from all sources when used as food colour. Hence, the previous group ADI of 0–0.5 mg/kg for lycopene has been withdrawn. The group ADI “not specified” applies to synthetic lycopene, lycopene derived from the fungus Blakeslea trispora and lycopene extract from tomato that comply with the specifications, when used in accordance with Good Manufacturing Practice. |
| Report: | TRS 956-JECFA 71 |
| Tox Monograph: | FAS 62-JECFA 71 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 446925 |
| IUPAC Name | (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene |
| InChI | InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ |
| InChI Key | OAIJSZIZWZSQBC-GYZMGTAESA-N |
| Canonical SMILES | CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C |
| Molecular Formula | C40H56 |
| Wikipedia | lycopene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 536.888 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 16 |
| Complexity | 1050.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 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 A A A A A A A A A A A A A A G A A A A A A A D A C A A A A C A A A A A A C A A i B C A A A A A A A g A A A I C A A A A A g I A A I A A Q A A A A A A g A A I g A I 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 A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 536.438 |
| Exact Mass | 536.438 |
| XLogP3 | None |
| XLogP3-AA | 15.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 11 |
| 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+ | 0.9607 |
| Human Intestinal Absorption | HIA+ | 0.9870 |
| Caco-2 Permeability | Caco2+ | 0.7409 |
| P-glycoprotein Substrate | Non-substrate | 0.6482 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7279 |
| Non-inhibitor | 0.6295 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8577 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.8412 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8257 |
| CYP450 2D6 Substrate | Non-substrate | 0.7923 |
| CYP450 3A4 Substrate | Non-substrate | 0.5309 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7903 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9299 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9388 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9233 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9778 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7109 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8686 |
| Non-inhibitor | 0.9070 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.6017 |
| Fish Toxicity | High FHMT | 0.8897 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9646 |
| Honey Bee Toxicity | High HBT | 0.8536 |
| Biodegradation | Ready biodegradable | 0.8601 |
| Acute Oral Toxicity | III | 0.8808 |
| Carcinogenicity (Three-class) | Warning | 0.4845 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0117 | LogS |
| Caco-2 Permeability | 1.6293 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5357 | LD50, mol/kg |
| Fish Toxicity | 0.4653 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1259 | 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 | Carotenes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carotene - Branched unsaturated hydrocarbon - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Acyclic olefin - Hydrocarbon - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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. |
From ClassyFire