| Compound Information | |
|---|---|
| ID | 599 |
| TrivialName | Calenduloside B |
| Type | OA |
| MF | C₄₈H₇₈O₁₈ |
| MolecularWeight | 943.134 |
| IUPACName | [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| m/z | NT |
| Retention Time | NT |
| CCS | NT |
| Adducts | NT |
| Isomeric SMILES | CC1(C)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)O3)[C@@H](CO)O2)CC[C@@]4(C)C1CC[C@]5(C)C4CC=C6[C@@]5(C)CC[C@]7(C(O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=O)C6CC(C)(C)CC7 |
| Canonical SMILES | CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 |
| Source | PG |
| Functions | Antiulcer, anti-inflammatory, sedative,antiphlogistic |
| Toxicity Organism | mouse, mouse, mouse |
| Toxicity Type | LD, LDLo, LD |
| Toxicity Route | oral, intraperitoneal, subcutaneous |
| Toxicity Dose | >1 gm/kg, 600 mg/kg, >1 gm/kg |
| Year | 2015 |
| References | |
| Structure |
|