Glycoside
GD148018
Name:
Jegosaponin DFormula:
C62H98O27Smiles:
CCCC=CC(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)CAglycone:
CCCC=CC(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)CSugarmoiety:
CC1OC(OC2C(OC3C(O)C(C(=O)O)OC(O)C3OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 9 |
| HBD: | 14 | FractionCSP3: | 0.89 |
| AlogP: | -1.05 | Num_rotatable_bonds: | 17 |
| MolWt: | 1275.44 | Num_heavy_atoms: | 89 |
| TPSA: | 426.73 | NumAromaticRings: | 0 |
Unique Aglycone
AD59248
Formula: C38H60O7
Smiles:
CCCC=CC(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.84 |
| AlogP: | 6.53 | Num_rotatable_bonds: | 6 |
| MolWt: | 628.89 | Num_heavy_atoms: | 45 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
Sugarmoiety
SD01794
CC1OC(OC2C(OC3C(O)C(C(=O)O)OC(O)C3OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O