Glycoside
GD111500
Name:
NoneFormula:
C27H24O13N2SSmiles:
CO[C@H]1OC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1Aglycone:
Cc1ccc(S(=O)(=O)O)cc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(O)c1ccccc1Sugarmoiety:
COC1OCC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.26 |
| AlogP: | 3.34 | Num_rotatable_bonds: | 10 |
| MolWt: | 616.56 | Num_heavy_atoms: | 43 |
| TPSA: | 200.71 | NumAromaticRings: | 3 |
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 |
AD00419
Formula: C7H8O3S
Smiles:
Cc1ccc(S(=O)(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.24 | Num_rotatable_bonds: | 1 |
| MolWt: | 172.21 | Num_heavy_atoms: | 11 |
| TPSA: | 54.37 | NumAromaticRings: | 1 |
AD44721
Formula: C7H4O6N2
Smiles:
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1| HBA: | 8 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 3 |
| MolWt: | 212.12 | Num_heavy_atoms: | 15 |
| TPSA: | 123.58 | NumAromaticRings: | 1 |
