Glycoside
GD020511
Name:
NoneFormula:
C42H59O13N11Smiles:
NC[C@@H]1O[C@H](O[C@@H]2[C@H](Cn3cc(CNC(=O)c4cc(-c5ccccc5)nc5ccccc45)nn3)O[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CN)[C@H](O)[C@H](O)[C@H]4N)[C@@H](N)C[C@@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@H](O)[C@H]1OAglycone:
Cn1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)nn1.NC1CC(N)C(O)C(O)C1OSugarmoiety:
NCC1OC(O)C(N)C(O)C1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 8 |
| HBD: | 19 | FractionCSP3: | 0.57 |
| AlogP: | -5.45 | Num_rotatable_bonds: | 14 |
| MolWt: | 926.0 | Num_heavy_atoms: | 66 |
| TPSA: | 405.58 | NumAromaticRings: | 4 |
Unique Aglycone
AD00009
Formula: C6H14O3N2
Smiles:
NC1CC(N)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 1.0 |
| AlogP: | -2.87 | Num_rotatable_bonds: | 0 |
| MolWt: | 162.19 | Num_heavy_atoms: | 11 |
| TPSA: | 112.73 | NumAromaticRings: | 0 |
AD14157
Formula: C20H17ON5
Smiles:
Cn1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)nn1| HBA: | 6 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 2.96 | Num_rotatable_bonds: | 4 |
| MolWt: | 343.39 | Num_heavy_atoms: | 26 |
| TPSA: | 72.7 | NumAromaticRings: | 4 |
