Glycoside
GD013210
Name:
NoneFormula:
C52H61O16N7Smiles:
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)CCCCCNc2ccc([N+](=O)[O-])c3nc4ccc(O)cc4c(O)c23)O[C@H]1OCc1ccccc1Aglycone:
CC(O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)OCc1ccccc1.COC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nc3ccc(O)cc3c(O)c12.OCc1ccccc1Sugarmoiety:
CC(=O)NC1C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.4 |
| AlogP: | 3.8 | Num_rotatable_bonds: | 26 |
| MolWt: | 1040.09 | Num_heavy_atoms: | 75 |
| TPSA: | 339.43 | 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 |
AD09886
Formula: C20H21O6N3
Smiles:
COC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nc3ccc(O)cc3c(O)c12| HBA: | 9 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.3 |
| AlogP: | 3.85 | Num_rotatable_bonds: | 8 |
| MolWt: | 399.4 | Num_heavy_atoms: | 29 |
| TPSA: | 134.82 | NumAromaticRings: | 3 |
