Glycoside
GD018978
Name:
Phytolaccasaponin N3Formula:
C43H68O17Smiles:
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@H](OC)[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(OC)C4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(OC2COC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.91 |
| AlogP: | 0.24 | Num_rotatable_bonds: | 9 |
| MolWt: | 857.0 | Num_heavy_atoms: | 60 |
| TPSA: | 271.59 | NumAromaticRings: | 0 |
Unique Aglycone
AD13300
Formula: C32H50O8
Smiles:
COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CC(OC)C4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 8 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.88 |
| AlogP: | 3.95 | Num_rotatable_bonds: | 4 |
| MolWt: | 562.74 | Num_heavy_atoms: | 40 |
| TPSA: | 133.52 | NumAromaticRings: | 0 |
