Glycoside
GD122993
Name:
Brodiosaponin FFormula:
C52H82O25Smiles:
CC(=O)OC1C(C)OC(OC2C(OC3CC(O)CC4=CCC5C(CC(O)C6(C)C5CC5OC7(OCC(C)C(OC8OC(C)C(O)C(O)C8O)C7O)C(C)C56)C43C)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1OAglycone:
CC1COC2(OC3CC4C5CC=C6CC(O)CC(O)C6(C)C5CC(O)C4(C)C3C2C)C(O)C1OSugarmoiety:
CC(=O)OC1C(C)OC(OC2C(O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O.CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 10 |
| HBD: | 13 | FractionCSP3: | 0.94 |
| AlogP: | -3.84 | Num_rotatable_bonds: | 10 |
| MolWt: | 1107.2 | Num_heavy_atoms: | 77 |
| TPSA: | 381.59 | NumAromaticRings: | 0 |
Unique Aglycone
AD46629
Formula: C27H42O7
Smiles:
CC1COC2(OC3CC4C5CC=C6CC(O)CC(O)C6(C)C5CC(O)C4(C)C3C2C)C(O)C1O| HBA: | 7 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 0 |
| MolWt: | 478.63 | Num_heavy_atoms: | 34 |
| TPSA: | 119.61 | NumAromaticRings: | 0 |
