| ImmunCR Id : | ICR118 |
| Chemical Name : | Myrtillin |
| Plant Source : | Vaccinium myrtillus |
| Nutraceutical information : | Edible, Blueberry |
| Mode of administration : | Oral |
| Immunomodulatory mechanism : | Anti-cancer (downregulates Akt/HOTAIR signaling pathway, prostate-specific antigen) |
| Description : | Myrtillin, delphinidin-3-glucoside is an anthocyanin found in mistletoe used for treatment of different diseases including diabetes, cancer. |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride |
| SMILES | C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-] |
| Formula | C21H21ClO12 |
| InchiKey | ZJWIIMLSNZOCBP-BTTVDUMLSA-N |
| Kingdom | Organic compounds |
| Superclass | Phenylpropanoids and polyketides |
| Class | Flavonoids |
| Subclass | Flavonoid glycosides |
| LogP | -1.808 |
| Molecular weight | 500.837 |
| Hydrogen Bond Acceptor | 11 |
| Hydrogen Bond Donor | 9 |
| Polar surface area | 217.753 |
| No. of rotatable bonds | 4 |
| Number of Aromatic Rings | 3 |
| 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 |
