Glycoside
GD139807
Name:
Primulasaponin 2Formula:
C59H96O27Smiles:
CC1OC(OC2C(OC3C(O)C(C(=O)O)OC(OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(C)CC85)C(O)CC67C)C4(C)C)C3OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1OAglycone:
CC1(C)CCC23COC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1Sugarmoiety:
CC1OC(OC2C(OC3C(O)C(C(=O)O)OC(O)C3OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 11 |
| HBD: | 15 | FractionCSP3: | 0.98 |
| AlogP: | -2.77 | Num_rotatable_bonds: | 13 |
| MolWt: | 1237.39 | Num_heavy_atoms: | 86 |
| TPSA: | 422.05 | NumAromaticRings: | 0 |
Unique Aglycone
AD04545
Formula: C30H50O3
Smiles:
CC1(C)CCC23COC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1| HBA: | 3 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 6.35 | Num_rotatable_bonds: | 0 |
| MolWt: | 458.73 | Num_heavy_atoms: | 33 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
Sugarmoiety
SD08508
CC1OC(OC2C(OC3C(O)C(C(=O)O)OC(O)C3OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O