Glycoside
GD156473
Name:
Polygalasaponin XxiFormula:
C53H84O24Smiles:
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4)OC(CO)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1OAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1Sugarmoiety:
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 9 |
| HBD: | 14 | FractionCSP3: | 0.92 |
| AlogP: | -2.33 | Num_rotatable_bonds: | 11 |
| MolWt: | 1105.23 | Num_heavy_atoms: | 77 |
| TPSA: | 391.2 | NumAromaticRings: | 0 |
Unique Aglycone
AD00250
Formula: C30H46O6
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1| HBA: | 6 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.87 |
| AlogP: | 5.27 | Num_rotatable_bonds: | 2 |
| MolWt: | 502.69 | Num_heavy_atoms: | 36 |
| TPSA: | 115.06 | NumAromaticRings: | 0 |
