Glycoside
GD022816
Name:
NoneFormula:
C46H52O15N4Smiles:
O=C(NC[C@@H]1O[C@H](O[C@@H]2[C@H](NC(=O)c3ccccc3)C[C@H](NC(=O)c3ccccc3)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4ccccc4)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1Aglycone:
CNC(=O)c1ccccc1.NC(=O)c1ccccc1.O=C(NC1CC(NC(=O)c2ccccc2)C(O)C(O)C1O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.39 |
| AlogP: | -1.41 | Num_rotatable_bonds: | 14 |
| MolWt: | 900.94 | Num_heavy_atoms: | 65 |
| TPSA: | 294.93 | NumAromaticRings: | 4 |
Unique Aglycone
AD01201
Formula: C8H9ON
Smiles:
CNC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.05 | Num_rotatable_bonds: | 1 |
| MolWt: | 135.17 | Num_heavy_atoms: | 10 |
| TPSA: | 29.1 | NumAromaticRings: | 1 |
AD01413
Formula: C7H7ON
Smiles:
NC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.79 | Num_rotatable_bonds: | 1 |
| MolWt: | 121.14 | Num_heavy_atoms: | 9 |
| TPSA: | 43.09 | NumAromaticRings: | 1 |
AD15421
Formula: C20H22O5N2
Smiles:
O=C(NC1CC(NC(=O)c2ccccc2)C(O)C(O)C1O)c1ccccc1| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.3 |
| AlogP: | 0.07 | Num_rotatable_bonds: | 4 |
| MolWt: | 370.41 | Num_heavy_atoms: | 27 |
| TPSA: | 118.89 | NumAromaticRings: | 2 |
