Glycoside
GD143738
Name:
Theasaponin C1Formula:
C57H90O25Smiles:
CC=C(C)C(=O)OC1CC(C)(C)CC2C3=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)C5CCC4(C)C3(C)CC(O)C12COAglycone:
CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12COSugarmoiety:
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: | 25 | RingCount: | 9 |
| HBD: | 14 | FractionCSP3: | 0.89 |
| AlogP: | -1.76 | Num_rotatable_bonds: | 14 |
| MolWt: | 1175.32 | Num_heavy_atoms: | 82 |
| TPSA: | 400.43 | NumAromaticRings: | 0 |
Unique Aglycone
AD06699
Formula: C35H56O6
Smiles:
CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO| HBA: | 6 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.86 |
| AlogP: | 5.57 | Num_rotatable_bonds: | 4 |
| MolWt: | 572.83 | Num_heavy_atoms: | 41 |
| TPSA: | 107.22 | NumAromaticRings: | 0 |
