Glycoside
GD143873
Name:
Polygalasaponin XlviiFormula:
C42H68O16Smiles:
CC1(COC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.93 |
| AlogP: | -0.2 | Num_rotatable_bonds: | 10 |
| MolWt: | 828.99 | Num_heavy_atoms: | 58 |
| TPSA: | 276.52 | NumAromaticRings: | 0 |
Unique Aglycone
AD50184
Formula: C30H48O6
Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 6 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.9 |
| AlogP: | 4.15 | Num_rotatable_bonds: | 4 |
| MolWt: | 504.71 | Num_heavy_atoms: | 36 |
| TPSA: | 118.22 | NumAromaticRings: | 0 |
