Glycoside
GD000438
Name:
Phytolaccasaponin N4Formula:
C48H74O21Smiles:
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(=CC[C@@H]4[C@]5(C)CC(=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(=CCC4C5(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: | 21 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.9 |
| AlogP: | -1.92 | Num_rotatable_bonds: | 10 |
| MolWt: | 987.1 | Num_heavy_atoms: | 69 |
| TPSA: | 338.35 | NumAromaticRings: | 0 |
Unique Aglycone
AD00487
Formula: C31H46O7
Smiles:
COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(=O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.84 |
| AlogP: | 4.54 | Num_rotatable_bonds: | 3 |
| MolWt: | 530.7 | Num_heavy_atoms: | 38 |
| TPSA: | 121.13 | NumAromaticRings: | 0 |
