Glycoside
GD023047
Name:
sulfated pentagalloylglucosideFormula:
C41H22O56S10Smiles:
O=C(OC[C@@H]1O[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@H]1OC(=O)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1Aglycone:
COC(=O)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1.O=C(O)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1.O=C(O)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1.O=C(O)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1.O=C(O)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 56 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.15 |
| AlogP: | -6.98 | Num_rotatable_bonds: | 31 |
| MolWt: | 1731.24 | Num_heavy_atoms: | 107 |
| TPSA: | 906.18 | NumAromaticRings: | 5 |
Unique Aglycone
AD15548
Formula: C8H6O11S2
Smiles:
COC(=O)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1| HBA: | 11 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | -1.14 | Num_rotatable_bonds: | 5 |
| MolWt: | 342.26 | Num_heavy_atoms: | 21 |
| TPSA: | 179.39 | NumAromaticRings: | 1 |
AD15549
Formula: C7H4O11S2
Smiles:
O=C(O)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1| HBA: | 11 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -1.23 | Num_rotatable_bonds: | 5 |
| MolWt: | 328.23 | Num_heavy_atoms: | 20 |
| TPSA: | 190.39 | NumAromaticRings: | 1 |
