Glycoside
GD129797
Name:
Centellasaponin BFormula:
C42H68O16Smiles:
CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1CAglycone:
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1CSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.93 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 7 |
| MolWt: | 828.99 | Num_heavy_atoms: | 58 |
| TPSA: | 276.52 | NumAromaticRings: | 0 |
Unique Aglycone
AD16295
Formula: C30H48O6
Smiles:
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C| HBA: | 6 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.9 |
| AlogP: | 4.0 | Num_rotatable_bonds: | 2 |
| MolWt: | 504.71 | Num_heavy_atoms: | 36 |
| TPSA: | 118.22 | NumAromaticRings: | 0 |
