Glycoside
GD001043
Name:
NoneFormula:
C49H55O14N7Smiles:
CC(=O)N[C@H]1[C@H](OC(C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)OCc2ccccc2)[C@@H](O)[C@@H](COC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)O[C@H]1OCc1ccccc1Aglycone:
CC(O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)OCc1ccccc1.COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.OCc1ccccc1Sugarmoiety:
CC(=O)NC1C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.37 |
| AlogP: | 3.22 | Num_rotatable_bonds: | 23 |
| MolWt: | 966.01 | Num_heavy_atoms: | 70 |
| TPSA: | 298.97 | NumAromaticRings: | 5 |
Unique Aglycone
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD01084
Formula: C18H25O6N3
Smiles:
CC(O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)OCc1ccccc1| HBA: | 9 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.44 |
| AlogP: | -0.63 | Num_rotatable_bonds: | 10 |
| MolWt: | 379.41 | Num_heavy_atoms: | 27 |
| TPSA: | 147.82 | NumAromaticRings: | 1 |
AD01085
Formula: C17H15O4N3
Smiles:
COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12| HBA: | 7 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 3.27 | Num_rotatable_bonds: | 5 |
| MolWt: | 325.32 | Num_heavy_atoms: | 24 |
| TPSA: | 94.36 | NumAromaticRings: | 3 |
