Glycoside
GD109785
Name:
NoneFormula:
C23H29O9NS2Smiles:
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](N(C)C(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1Aglycone:
CNC(C)=O.COS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)O)cc1Sugarmoiety:
COC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.43 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 9 |
| MolWt: | 527.62 | Num_heavy_atoms: | 35 |
| TPSA: | 125.51 | NumAromaticRings: | 2 |
Unique Aglycone
AD00419
Formula: C7H8O3S
Smiles:
Cc1ccc(S(=O)(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.24 | Num_rotatable_bonds: | 1 |
| MolWt: | 172.21 | Num_heavy_atoms: | 11 |
| TPSA: | 54.37 | NumAromaticRings: | 1 |
AD01019
Formula: C3H7ON
Smiles:
CNC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 0 |
| MolWt: | 73.09 | Num_heavy_atoms: | 5 |
| TPSA: | 29.1 | NumAromaticRings: | 0 |
AD01798
Formula: C8H10O3S
Smiles:
COS(=O)(=O)c1ccc(C)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.33 | Num_rotatable_bonds: | 2 |
| MolWt: | 186.23 | Num_heavy_atoms: | 12 |
| TPSA: | 43.37 | NumAromaticRings: | 1 |
