Glycoside
GD140902
Name:
Theasaponin E6Formula:
C57H88O26Smiles:
CC=C(C)C(=O)OC1C(O)C2(CO)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(CO)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: | 26 | RingCount: | 9 |
| HBD: | 14 | FractionCSP3: | 0.88 |
| AlogP: | -2.58 | Num_rotatable_bonds: | 14 |
| MolWt: | 1189.31 | Num_heavy_atoms: | 83 |
| TPSA: | 417.5 | NumAromaticRings: | 0 |
Unique Aglycone
AD56802
Formula: C35H54O7
Smiles:
CC=C(C)C(=O)OC1C(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2CC1(C)C| HBA: | 7 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.83 |
| AlogP: | 4.75 | Num_rotatable_bonds: | 4 |
| MolWt: | 586.81 | Num_heavy_atoms: | 42 |
| TPSA: | 124.29 | NumAromaticRings: | 0 |
