Glycoside
GD126829
Name:
Saniculasaponin XiFormula:
C60H94O27Smiles:
CC(=O)OC1C(C)OC(OC2C(OC(C)=O)C3(CO)C(=O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC54C)C3CC2(C)C)C(O)C1OC(C)=OAglycone:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(=O)C21COSugarmoiety:
CC(=O)OC1C(C)OC(O)C(O)C1OC(C)=O.OCC1OC(OC2C(OC3C(O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.9 |
| AlogP: | -1.7 | Num_rotatable_bonds: | 15 |
| MolWt: | 1247.39 | Num_heavy_atoms: | 87 |
| TPSA: | 412.57 | NumAromaticRings: | 0 |
Unique Aglycone
AD51337
Formula: C32H50O6
Smiles:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(=O)C21CO| HBA: | 6 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.88 |
| AlogP: | 4.83 | Num_rotatable_bonds: | 2 |
| MolWt: | 530.75 | Num_heavy_atoms: | 38 |
| TPSA: | 104.06 | NumAromaticRings: | 0 |
Sugarmoiety
SD06688
CC(=O)OC1C(C)OC(O)C(O)C1OC(C)=O.OCC1OC(OC2C(OC3C(O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O