Glycoside
GD152935
Name:
Theasaponin E5Formula:
C61H92O28Smiles:
CC=C(C)C(=O)OC1C(O)C2(COC(C)=O)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)(C=O)C5CCC43C)C2CC1(C)CAglycone:
CC=C(C)C(=O)OC1C(O)C2(COC(C)=O)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)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: | 12 | FractionCSP3: | 0.85 |
| AlogP: | -1.44 | Num_rotatable_bonds: | 16 |
| MolWt: | 1273.38 | Num_heavy_atoms: | 89 |
| TPSA: | 429.64 | NumAromaticRings: | 0 |
Unique Aglycone
AD55171
Formula: C39H58O9
Smiles:
CC=C(C)C(=O)OC1C(O)C2(COC(C)=O)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2CC1(C)C| HBA: | 9 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.79 |
| AlogP: | 5.89 | Num_rotatable_bonds: | 6 |
| MolWt: | 670.88 | Num_heavy_atoms: | 48 |
| TPSA: | 136.43 | NumAromaticRings: | 0 |
