Glycoside
GD003962
Name:
NoneFormula:
C72H81O20N13Smiles:
NC[C@@H]1O[C@H](O[C@@H]2[C@H](COC(=O)Nc3ccccc3)O[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CN)[C@H](OC(=O)Nc5ccccc5)[C@H](OC(=O)Nc5ccccc5)[C@H]4N)[C@@H](N)C[C@@H](N)[C@H]3OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)[C@H](N)[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1Aglycone:
COC(=O)Nc1ccccc1.NC1CC(N)C(OC(=O)Nc2ccccc2)C(O)C1O.O=C(O)Nc1ccccc1.O=C(O)Nc1ccccc1.O=C(O)Nc1ccccc1.O=C(O)Nc1ccccc1.O=C(O)Nc1ccccc1Sugarmoiety:
NCC1OC(O)C(N)C(O)C1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 11 |
| HBD: | 19 | FractionCSP3: | 0.32 |
| AlogP: | 6.9 | Num_rotatable_bonds: | 23 |
| MolWt: | 1448.51 | Num_heavy_atoms: | 105 |
| TPSA: | 479.81 | NumAromaticRings: | 7 |
Unique Aglycone
AD03528
Formula: C8H9O2N
Smiles:
COC(=O)Nc1ccccc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.86 | Num_rotatable_bonds: | 1 |
| MolWt: | 151.16 | Num_heavy_atoms: | 11 |
| TPSA: | 38.33 | NumAromaticRings: | 1 |
AD03529
Formula: C13H19O4N3
Smiles:
NC1CC(N)C(OC(=O)Nc2ccccc2)C(O)C1O| HBA: | 7 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.46 |
| AlogP: | -0.62 | Num_rotatable_bonds: | 2 |
| MolWt: | 281.31 | Num_heavy_atoms: | 20 |
| TPSA: | 130.83 | NumAromaticRings: | 1 |
AD03530
Formula: C7H7O2N
Smiles:
O=C(O)Nc1ccccc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 1 |
| MolWt: | 137.14 | Num_heavy_atoms: | 10 |
| TPSA: | 49.33 | NumAromaticRings: | 1 |
