Glycoside
GD131398
Name:
Isotheasaponin B1Formula:
C63H92O26Smiles:
CC(=O)OCC12C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C1CC(C)(C)C(OC(=O)C=Cc1ccccc1)C2OAglycone:
CC(=O)OCC12C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C1CC(C)(C)C(OC(=O)C=Cc1ccccc1)C2OSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 10 |
| HBD: | 13 | FractionCSP3: | 0.79 |
| AlogP: | -0.44 | Num_rotatable_bonds: | 15 |
| MolWt: | 1265.4 | Num_heavy_atoms: | 89 |
| TPSA: | 406.5 | NumAromaticRings: | 1 |
Unique Aglycone
AD53236
Formula: C41H58O7
Smiles:
CC(=O)OCC12C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C1CC(C)(C)C(OC(=O)C=Cc1ccccc1)C2O| HBA: | 7 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.71 |
| AlogP: | 6.89 | Num_rotatable_bonds: | 5 |
| MolWt: | 662.91 | Num_heavy_atoms: | 48 |
| TPSA: | 113.29 | NumAromaticRings: | 1 |
