Glycoside
GD012451
Name:
NoneFormula:
C32H25O9N5Smiles:
NC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nnnc(O)c12Aglycone:
COC(=O)c1ccccc1.NC(=O)C1=C[N]c2nnnc(O)c21.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.16 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 9 |
| MolWt: | 623.58 | Num_heavy_atoms: | 46 |
| TPSA: | 195.05 | NumAromaticRings: | 5 |
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 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD09387
Formula: C6H4O2N5
Smiles:
NC(=O)C1=C[N]c2nnnc(O)c21| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -1.35 | Num_rotatable_bonds: | 1 |
| MolWt: | 178.13 | Num_heavy_atoms: | 13 |
| TPSA: | 116.09 | NumAromaticRings: | 1 |
