Glycoside
GD009766
Name:
NoneFormula:
C19H25O16N2S3Smiles:
CO[C@@H]1O[C@H](CNC(=O)CN(CCc2ccccc2)C(C)=O)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]Aglycone:
CNC(=O)CN(CCc1ccccc1)C(C)=O.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: | 1 | FractionCSP3: | 0.58 |
| AlogP: | -2.9 | Num_rotatable_bonds: | 14 |
| MolWt: | 633.61 | Num_heavy_atoms: | 40 |
| TPSA: | 267.16 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD07631
Formula: C13H18O2N2
Smiles:
CNC(=O)CN(CCc1ccccc1)C(C)=O| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.38 |
| AlogP: | 0.82 | Num_rotatable_bonds: | 5 |
| MolWt: | 234.3 | Num_heavy_atoms: | 17 |
| TPSA: | 49.41 | NumAromaticRings: | 1 |
