Glycoside
GD111468
Name:
NoneFormula:
C28H30O11S2Smiles:
COc1ccc(C(=O)O[C@@H]2[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)CO[C@H]2OC)cc1Aglycone:
COc1ccc(C(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1Sugarmoiety:
COC1OCC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.32 |
| AlogP: | 3.39 | Num_rotatable_bonds: | 10 |
| MolWt: | 606.67 | Num_heavy_atoms: | 41 |
| TPSA: | 140.73 | NumAromaticRings: | 3 |
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 |
AD01329
Formula: C8H8O3
Smiles:
COc1ccc(C(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 2 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
