Glycoside
GD018231
Name:
NoneFormula:
C17H24O16N2S3Smiles:
CO[C@@H]1O[C@H](CNC(=O)CN(C(C)=O)c2ccccc2)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)OAglycone:
CNC(=O)CN(C(C)=O)c1ccccc1.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: | 0.53 |
| AlogP: | -1.91 | Num_rotatable_bonds: | 12 |
| MolWt: | 608.58 | Num_heavy_atoms: | 38 |
| 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 |
AD12530
Formula: C11H14O2N2
Smiles:
CNC(=O)CN(C(C)=O)c1ccccc1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.27 |
| AlogP: | 0.79 | Num_rotatable_bonds: | 3 |
| MolWt: | 206.25 | Num_heavy_atoms: | 15 |
| TPSA: | 49.41 | NumAromaticRings: | 1 |
