Glycoside
GD147171
Name:
Quinoasaponin 5Formula:
C49H78O21Smiles:
CC(=O)OC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC43C)C2C1Aglycone:
CC(=O)OC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.92 |
| AlogP: | -1.59 | Num_rotatable_bonds: | 11 |
| MolWt: | 1003.14 | Num_heavy_atoms: | 70 |
| TPSA: | 341.51 | NumAromaticRings: | 0 |
Unique Aglycone
AD55701
Formula: C31H48O6
Smiles:
CC(=O)OC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 6 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.87 |
| AlogP: | 5.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 516.72 | Num_heavy_atoms: | 37 |
| TPSA: | 104.06 | NumAromaticRings: | 0 |
