Glycoside
GD000035
Name:
NoneFormula:
C20H30O16N2S3Smiles:
CCN(CC(=O)NC[C@@H]1O[C@H](OC)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)C(=O)CCc1ccccc1Aglycone:
CCN(CC(=O)NC)C(=O)CCc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)OSugarmoiety:
COC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.6 |
| AlogP: | -1.48 | Num_rotatable_bonds: | 15 |
| MolWt: | 650.66 | Num_heavy_atoms: | 41 |
| TPSA: | 258.67 | NumAromaticRings: | 1 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00048
Formula: C14H20O2N2
Smiles:
CCN(CC(=O)NC)C(=O)CCc1ccccc1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.43 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 6 |
| MolWt: | 248.33 | Num_heavy_atoms: | 18 |
| TPSA: | 49.41 | NumAromaticRings: | 1 |
