Glycoside
GD001187
Name:
Phytolaccasaponin N1Formula:
C48H76O22Smiles:
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=C[C@H](O)[C@@H]4[C@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1Aglycone:
COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CC(O)C4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2COC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.92 |
| AlogP: | -3.15 | Num_rotatable_bonds: | 10 |
| MolWt: | 1005.11 | Num_heavy_atoms: | 70 |
| TPSA: | 361.74 | NumAromaticRings: | 0 |
Unique Aglycone
AD01237
Formula: C31H48O8
Smiles:
COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CC(O)C4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 8 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.87 |
| AlogP: | 3.3 | Num_rotatable_bonds: | 3 |
| MolWt: | 548.72 | Num_heavy_atoms: | 39 |
| TPSA: | 144.52 | NumAromaticRings: | 0 |
