Glycoside
GD138343
Name:
Polygalasaponin VFormula:
C58H94O27Smiles:
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4)OC(CO)C(O)C2O)C(O)C(OC2OCC(O)(CO)C2O)C1OC1OCC(O)C(O)C1OAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(OC2OCC(O)(CO)C2O)C1OC1OCC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 10 |
| HBD: | 16 | FractionCSP3: | 0.95 |
| AlogP: | -3.96 | Num_rotatable_bonds: | 14 |
| MolWt: | 1223.36 | Num_heavy_atoms: | 85 |
| TPSA: | 433.05 | NumAromaticRings: | 0 |
Unique Aglycone
AD00478
Formula: C30H48O5
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 5 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.9 |
| AlogP: | 5.18 | Num_rotatable_bonds: | 2 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 97.99 | NumAromaticRings: | 0 |
Sugarmoiety
SD08295
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(OC2OCC(O)(CO)C2O)C1OC1OCC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O