Glycoside
GD026525
Name:
NoneFormula:
C21H22O14S2Smiles:
CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1Aglycone:
COS(=O)(=O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=S(=O)(O)OSugarmoiety:
COC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | 0.82 | Num_rotatable_bonds: | 10 |
| MolWt: | 562.53 | Num_heavy_atoms: | 37 |
| TPSA: | 198.26 | NumAromaticRings: | 2 |
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 |
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
