BETA-CAROTENE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | BETA-CAROTENE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7235-40-7 |
| Regnum |
166.110 101.9 184.1245 73.1095 73.2095 73.95 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5280489 |
| IUPAC Name | 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene |
| InChI | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ |
| InChI Key | OENHQHLEOONYIE-JLTXGRSLSA-N |
| Canonical SMILES | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C |
| Molecular Formula | C40H56 |
| Wikipedia | β-carotene |
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 | 10 |
| Complexity | 1120.0 |
| 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 g Q A A A A A A A A A A A A A A A G A A A A A A A D g 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 M A g 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 | 0.0 |
| Monoisotopic Mass | 536.438 |
| Exact Mass | 536.438 |
| 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 | 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+ | 0.9647 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.7370 |
| P-glycoprotein Substrate | Non-substrate | 0.5303 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5409 |
| Inhibitor | 0.5718 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7156 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5844 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8130 |
| CYP450 2D6 Substrate | Non-substrate | 0.8357 |
| CYP450 3A4 Substrate | Substrate | 0.6172 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9109 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8592 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9444 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7868 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9290 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9132 |
| Non-inhibitor | 0.7908 | |
| AMES Toxicity | Non AMES toxic | 0.6543 |
| Carcinogens | Non-carcinogens | 0.6907 |
| Fish Toxicity | High FHMT | 0.9855 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9872 |
| Honey Bee Toxicity | High HBT | 0.8116 |
| Biodegradation | Not ready biodegradable | 0.8038 |
| Acute Oral Toxicity | III | 0.8007 |
| Carcinogenicity (Three-class) | Non-required | 0.4813 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9534 | LogS |
| Caco-2 Permeability | 1.9182 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5978 | LD50, mol/kg |
| Fish Toxicity | -0.5966 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0829 | 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 homomonocyclic compounds |
| Substituents | Carotene - Branched unsaturated hydrocarbon - Cycloalkene - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homomonocyclic 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