Glycoside
GD033056
Name:
SCAMMONIN 2Formula:
C45H78O20Smiles:
CCCCCC1CCCCCCCCCC(=O)O[C@H]2[C@H](OC(=O)C(C)CC)[C@@H](O[C@@H]3[C@H](O[C@H](CO)[C@H](O)[C@H]3O)O[C@H]3[C@H](O1)O[C@@H](C)[C@@H](O)[C@H]3O)O[C@@H](C)[C@H]2O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1OAglycone:
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(OC(CO)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)C(C)CCSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.96 |
| AlogP: | 0.98 | Num_rotatable_bonds: | 10 |
| MolWt: | 939.1 | Num_heavy_atoms: | 65 |
| TPSA: | 288.28 | NumAromaticRings: | 0 |
Unique Aglycone
AD01426
Formula: C39H68O16
Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(OC(CO)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)C(C)CC| HBA: | 16 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.95 |
| AlogP: | 2.13 | Num_rotatable_bonds: | 8 |
| MolWt: | 792.96 | Num_heavy_atoms: | 55 |
| TPSA: | 229.36 | NumAromaticRings: | 0 |
