TPCN03976
| Name | Urs-12-en-28-oic acid, 3-[(O-??-L-arabinopyranosyl-(1??2)-O-??-D-glucopyranosyl-(1??2)-??-D-xylopyranosyl)oxy]-19-hydroxy-, (3??,20??)- (ACI);Ilexsaponin B4 |
| Molecular Formula | C46H74O17 |
| Molecular Weight | 899.08 |
| CAS Registry Number | 1023884-81-2 |
| SMILES | CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1(C)O |
| Classify | Triterpenoids |
Content
| Family | Species | Part | Content (%) | Reference | DOI |
|---|---|---|---|---|---|
| Aquifoliaceae | Ilex pubescens | Roots | 0.000213% | J Asian Nat Prod Res. 2008. 10, 71-75. | 10.1080/10286020701273874 |
| Saxifragaceae | Astilbe chinensis | Subterraneous stems | 0.000200% | Chem Biodivers 5, 189-196 (2008). | 10.1002/cbdv.200890010 |
Properties
| HBA | 17 | HBD | 10 |
| HeavyAtoms | 63 | AlogP | 0.96 |
| TPSA | 274.75 | RotatableBonds | 8 |
| FractionCSP3 | 0.93 | Rings | 8 |
| AromaticRings | 0 | AliphaticRings | 8 |