Glycoside
GD035394
Name:
NoneFormula:
C52H70O17N6Smiles:
C[C@@H]1O[C@H](O[C@@H]2[C@H](C)C[C@H](C(=O)NCCCc3cn(CCCn4ccc5cc([N+](=O)[O-])ccc54)nn3)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H](CC3CCCCC3)C(=O)O)[C@H]2OC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1OAglycone:
CC1CC(C(=O)NCCCc2cn(CCCn3ccc4cc([N+](=O)[O-])ccc43)nn2)CC(O)C1O.O=C(O)C(O)CC1CCCCC1.O=C(O)c1ccccc1Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.63 |
| AlogP: | 3.04 | Num_rotatable_bonds: | 22 |
| MolWt: | 1051.16 | Num_heavy_atoms: | 75 |
| TPSA: | 318.78 | NumAromaticRings: | 4 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00935
Formula: C9H16O3
Smiles:
O=C(O)C(O)CC1CCCCC1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.89 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 3 |
| MolWt: | 172.22 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD22396
Formula: C24H32O5N6
Smiles:
CC1CC(C(=O)NCCCc2cn(CCCn3ccc4cc([N+](=O)[O-])ccc43)nn2)CC(O)C1O| HBA: | 11 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.54 |
| AlogP: | 2.05 | Num_rotatable_bonds: | 10 |
| MolWt: | 484.56 | Num_heavy_atoms: | 35 |
| TPSA: | 148.34 | NumAromaticRings: | 3 |
