Glycoside
GD116454
Name:
Scillasaponin EFormula:
C58H92O27Smiles:
CC1CC2(CC(C)C3(CCC4(C)C5=C(CCC43C)C3(C)CCC(OC4OC(COC6OCC(O)C(O)C6OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)C(O)C4O)C(C)(CO)C3CC5)O2)OC1=OAglycone:
CC1CC2(CC(C)C3(CCC4(C)C5=C(CCC43C)C3(C)CCC(O)C(C)(CO)C3CC5)O2)OC1=OSugarmoiety:
CC1OC(OC2C(OC3C(OCC4OC(O)C(O)C(O)C4O)OCC(O)C3O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 11 |
| HBD: | 14 | FractionCSP3: | 0.95 |
| AlogP: | -3.05 | Num_rotatable_bonds: | 13 |
| MolWt: | 1221.35 | Num_heavy_atoms: | 85 |
| TPSA: | 411.05 | NumAromaticRings: | 0 |
Unique Aglycone
AD46244
Formula: C30H46O5
Smiles:
CC1CC2(CC(C)C3(CCC4(C)C5=C(CCC43C)C3(C)CCC(O)C(C)(CO)C3CC5)O2)OC1=O| HBA: | 5 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 5.53 | Num_rotatable_bonds: | 1 |
| MolWt: | 486.69 | Num_heavy_atoms: | 35 |
| TPSA: | 75.99 | NumAromaticRings: | 0 |
Sugarmoiety
SD04861
CC1OC(OC2C(OC3C(OCC4OC(O)C(O)C(O)C4O)OCC(O)C3O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O