Glycoside
GD116285
Name:
Isotubocaposide BFormula:
C42H64O16Smiles:
CC(=O)OC1CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)CC2=CCC3C4CCC(C5CC6(C)CC5OC(=O)C6(C)O)C4(C)CCC3C21CAglycone:
CC(=O)OC1CC(O)CC2=CCC3C4CCC(C5CC6(C)CC5OC(=O)C6(C)O)C4(C)CCC3C21CSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.9 |
| AlogP: | 0.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 824.96 | Num_heavy_atoms: | 58 |
| TPSA: | 251.36 | NumAromaticRings: | 0 |
Unique Aglycone
AD45561
Formula: C30H44O6
Smiles:
CC(=O)OC1CC(O)CC2=CCC3C4CCC(C5CC6(C)CC5OC(=O)C6(C)O)C4(C)CCC3C21C| HBA: | 6 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.87 |
| AlogP: | 4.56 | Num_rotatable_bonds: | 2 |
| MolWt: | 500.68 | Num_heavy_atoms: | 36 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
