| ImmunCR Id : | ICR19 |
| Chemical Name : | Ilexsaponin I |
| Plant Source : | Ilex pubescen |
| Nutraceutical information : | --- |
| Mode of administration : | --- |
| Immunomodulatory mechanism : | Inhibited PGE2 production and NO production, Cardioprotective effect in Myocardial ischemia by modulating HSP70 competitively bind to CTSB to suppress the activation of the NLRP3 inflammasome |
| Description : | It is white amorphous powder with a quasi-molecular ion peak [M+Na]+, consisting of alkyl, hydroxyl, carbonyl and double bond groups. It contains hexose moieties of glucopyranosides and xylopyranosides. Elucidated as β-D-glucopyranosyl 3β-[β-D glucopyranosyl-(1 / 2)-β-D-xylopyranosyloxy]-urs-12,20(30)-dien-28-oate. |
| IUPAC Name | (3S,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| SMILES | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
| Formula | C36H56O11 |
| InchiKey | AWFZJSUJFSUBQU-UHFFFAOYSA-N |
| Kingdom | Organic compounds |
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Terpene glycosides |
| LogP | 2.558 |
| Molecular weight | 664.823 |
| Hydrogen Bond Acceptor | 11 |
| Hydrogen Bond Donor | 7 |
| Polar surface area | 198.17 |
| No. of rotatable bonds | 5 |
| Number of Aromatic Rings | 0 |
| Number of rings | 6 |
| Absorption level | Very low |
| Solubility level | Very Soluble |
| Blood Brain Barrier | Undefined |
| Plasma protein binding | Non-Binder |
| CYP2D6 inhibition | Non-Inhibitor |
