Glycoside
GD032682
Name:
NoneFormula:
C21H26O15N4SSmiles:
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)[C@H](OC(C)=O)[C@H]1OC(C)=OAglycone:
COC(C)=O.NC(=O)Nc1cc(S(N)(=O)=O)cc([N+](=O)[O-])c1OSugarmoiety:
CC(=O)OC1OC(O)C(OC(C)=O)C(OC(C)=O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.48 |
| AlogP: | -0.85 | Num_rotatable_bonds: | 9 |
| MolWt: | 606.52 | Num_heavy_atoms: | 41 |
| TPSA: | 279.09 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD16819
Formula: C7H8O6N4S
Smiles:
NC(=O)Nc1cc(S(N)(=O)=O)cc([N+](=O)[O-])c1O| HBA: | 10 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 3 |
| MolWt: | 276.23 | Num_heavy_atoms: | 18 |
| TPSA: | 178.65 | NumAromaticRings: | 1 |
