Glycoside
GD155106
Name:
Theasaponin A3Formula:
C61H94O28Smiles:
CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(OC(C)=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)(CO)C5CCC43C)C2CC1(C)CAglycone:
CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)CSugarmoiety:
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: | 28 | RingCount: | 9 |
| HBD: | 13 | FractionCSP3: | 0.87 |
| AlogP: | -1.65 | Num_rotatable_bonds: | 16 |
| MolWt: | 1275.4 | Num_heavy_atoms: | 89 |
| TPSA: | 432.8 | NumAromaticRings: | 0 |
Unique Aglycone
AD61548
Formula: C39H60O9
Smiles:
CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)C| HBA: | 9 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.82 |
| AlogP: | 5.68 | Num_rotatable_bonds: | 6 |
| MolWt: | 672.9 | Num_heavy_atoms: | 48 |
| TPSA: | 139.59 | NumAromaticRings: | 0 |
