Glycoside
GD111467
Name:
NoneFormula:
C27H28O10S2Smiles:
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccccc1Aglycone:
COS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)c1ccccc1Sugarmoiety:
COC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.3 |
| AlogP: | 3.38 | Num_rotatable_bonds: | 10 |
| MolWt: | 576.65 | Num_heavy_atoms: | 39 |
| TPSA: | 131.5 | NumAromaticRings: | 3 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
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 |
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 |
