Glycoside
GD106679
Name:
NoneFormula:
C18H27O12NS3Smiles:
CC(=O)N[C@H]1[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](COS(C)(=O)=O)O[C@H]1OCc1ccccc1Aglycone:
COS(C)(=O)=O.CS(=O)(=O)O.CS(=O)(=O)O.OCc1ccccc1Sugarmoiety:
CC(=O)NC1C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.61 |
| AlogP: | -0.9 | Num_rotatable_bonds: | 11 |
| MolWt: | 545.61 | Num_heavy_atoms: | 34 |
| TPSA: | 177.67 | NumAromaticRings: | 1 |
Unique Aglycone
AD00013
Formula: CH4O3S
Smiles:
CS(=O)(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 0 |
| MolWt: | 96.11 | Num_heavy_atoms: | 5 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD02567
Formula: C2H6O3S
Smiles:
COS(C)(=O)=O| HBA: | 3 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.41 | Num_rotatable_bonds: | 1 |
| MolWt: | 110.13 | Num_heavy_atoms: | 6 |
| TPSA: | 43.37 | NumAromaticRings: | 0 |
