Glycoside
GD010123
Name:
NoneFormula:
C19H26O9NSSmiles:
C=CCCC(=O)N[C@H]1[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H](CO)O[C@H]1OCCc1ccccc1Aglycone:
C=CCCC(N)=O.O=S(=O)([O-])O.OCCc1ccccc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.53 |
| AlogP: | -0.38 | Num_rotatable_bonds: | 11 |
| MolWt: | 444.48 | Num_heavy_atoms: | 30 |
| TPSA: | 154.45 | NumAromaticRings: | 1 |
Unique Aglycone
AD00027
Formula: C8H10O
Smiles:
OCCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.22 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD00426
Formula: HO4S
Smiles:
O=S(=O)([O-])O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.07 | Num_heavy_atoms: | 5 |
| TPSA: | 77.43 | NumAromaticRings: | 0 |
AD03794
Formula: C5H9ON
Smiles:
C=CCCC(N)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.4 |
| AlogP: | 0.44 | Num_rotatable_bonds: | 3 |
| MolWt: | 99.13 | Num_heavy_atoms: | 7 |
| TPSA: | 43.09 | NumAromaticRings: | 0 |
