Glycoside
GD011829
Name:
NoneFormula:
C31H45O24N3SSmiles:
CC(=O)N[C@@H]1[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O2)O[C@@H]1Oc1ccccc1[N+](=O)[O-]Aglycone:
COC1(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1.COS(=O)(=O)O.O=[N+]([O-])c1ccccc1OSugarmoiety:
CC(=O)NC1C(O)OC(O)C(O)C1OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 4 |
| HBD: | 12 | FractionCSP3: | 0.71 |
| AlogP: | -6.26 | Num_rotatable_bonds: | 17 |
| MolWt: | 875.77 | Num_heavy_atoms: | 59 |
| TPSA: | 419.46 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD01290
Formula: C6H5O3N
Smiles:
O=[N+]([O-])c1ccccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.3 | Num_rotatable_bonds: | 1 |
| MolWt: | 139.11 | Num_heavy_atoms: | 10 |
| TPSA: | 63.37 | NumAromaticRings: | 1 |
AD04680
Formula: C12H21O9N
Smiles:
COC1(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1| HBA: | 10 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.83 |
| AlogP: | -3.22 | Num_rotatable_bonds: | 6 |
| MolWt: | 323.3 | Num_heavy_atoms: | 22 |
| TPSA: | 165.78 | NumAromaticRings: | 0 |
