| ImmunCR Id : | ICR127 |
| Chemical Name : | Betalains |
| Plant Source : | Beetroot |
| Nutraceutical information : | Edible, highest content found in beetroot |
| Mode of administration : | Liquid, Dieatry supplements |
| Immunomodulatory mechanism : | Regarding the cellular effects, betalains were found effective in mitigating inflammation as well as oxidative stress in Caco-2 cells |
| Description : | Compounds derived from TYROSINE via betalamic acid, including BETAXANTHINS and BETACYANINS. They are found in the Caryophyllales order of PLANTS and some BASIDIOMYCETES. |
| IUPAC Name | (2R)-1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate |
| SMILES | C1[C@@H]([N+](=C/C=C/2CC(NC(=C2)C(=O)O)C(=O)O)C3=CC(=C(C=C31)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)[O-] |
| Formula | C24H26N2O13 |
| InchiKey | DHHFDKNIEVKVKS-MLZDZRTESA-N |
| Kingdom | Organic compounds |
| Superclass | Alkaloids and derivatives |
| Class | Betalains |
| Subclass | Betacyanins and derivatives |
| LogP | -2.842 |
| Molecular weight | 550.469 |
| Hydrogen Bond Acceptor | 13 |
| Hydrogen Bond Donor | 8 |
| Polar surface area | 245.582 |
| No. of rotatable bonds | 7 |
| Number of Aromatic Rings | 1 |
| Number of rings | 4 |
| Absorption level | Very low |
| Solubility level | Very Soluble |
| Blood Brain Barrier | Undefined |
| Plasma protein binding | Non-Binder |
| CYP2D6 inhibition | Non-Inhibitor |
