TPCN05005
![[object Object]](../../static/browser_molecular_png/TPCN05005.png)
| Name | Simenoside A |
| Molecular Formula | C76H120O41 |
| Molecular Weight | 1689.76 |
| CAS Registry Number | 1584667-70-8 |
| SMILES | CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O |
| Classify | Triterpenoids |
Content
| Family | Species | Part | Content (%) | Reference | DOI |
|---|---|---|---|---|---|
| Caryophyllaceae | Gypsophila simonii | Aerial parts | 0.001613% | Chem Biodivers 11, 445-450 (2014) | 10.1002/cbdv.201300118 |
Properties
| HBA | 41 | HBD | 22 |
| HeavyAtoms | 117 | AlogP | -8.13 |
| TPSA | 643.95 | RotatableBonds | 21 |
| FractionCSP3 | 0.93 | Rings | 13 |
| AromaticRings | 0 | AliphaticRings | 13 |