Glycoside
GD149514
Name:
Anasteroside BFormula:
C56H90O32SSmiles:
CC(=O)C1CCC2C3CC(OC4OC(C)C(O)C(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12CAglycone:
CC(=O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12CSugarmoiety:
CC1OC(OC2C(OC3C(O)C(C)OC(O)C3O)OCC(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 10 |
| HBD: | 16 | FractionCSP3: | 0.95 |
| AlogP: | -6.02 | Num_rotatable_bonds: | 17 |
| MolWt: | 1307.37 | Num_heavy_atoms: | 89 |
| TPSA: | 494.88 | NumAromaticRings: | 0 |
Unique Aglycone
AD03115
Formula: C21H32O6S
Smiles:
CC(=O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C| HBA: | 6 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.86 |
| AlogP: | 3.31 | Num_rotatable_bonds: | 3 |
| MolWt: | 412.55 | Num_heavy_atoms: | 28 |
| TPSA: | 100.9 | NumAromaticRings: | 0 |
Sugarmoiety
SD00342
CC1OC(OC2C(OC3C(O)C(C)OC(O)C3O)OCC(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)C(O)C(O)C1O