Glycoside
GD116329
Name:
Polygalasaponin XliiFormula:
C64H94O27Smiles:
COc1ccc(C=CC(=O)OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)C(OC3OC(C)C(OC4OCC(O)C(O)C4O)C(O)C3O)C2O)cc1OCAglycone:
CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.COc1ccc(C=CC(=O)O)cc1OCSugarmoiety:
CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 10 |
| HBD: | 13 | FractionCSP3: | 0.8 |
| AlogP: | -0.05 | Num_rotatable_bonds: | 16 |
| MolWt: | 1295.43 | Num_heavy_atoms: | 91 |
| TPSA: | 415.73 | NumAromaticRings: | 1 |
Unique Aglycone
AD02512
Formula: C30H46O7
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.87 |
| AlogP: | 4.24 | Num_rotatable_bonds: | 3 |
| MolWt: | 518.69 | Num_heavy_atoms: | 37 |
| TPSA: | 135.29 | NumAromaticRings: | 0 |
AD09650
Formula: C11H12O4
Smiles:
COc1ccc(C=CC(=O)O)cc1OC| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.8 | Num_rotatable_bonds: | 4 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
