Glycoside
GD037018
Name:
NoneFormula:
C28H41O18NS2Smiles:
COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[SH+]([O-])(O)O)[C@H](O[SH+]([O-])(O)O)[C@H](O)[C@H]3NC(C)=O)[C@H](OCc3ccccc3)[C@H]2O)cc1Aglycone:
CO[SH+]([O-])(O)O.COc1ccc(O)cc1.OCc1ccccc1.[O-][SH+](O)(O)OSugarmoiety:
CC(=O)NC1C(OC2C(CO)OC(O)C(O)C2O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.54 |
| AlogP: | -1.13 | Num_rotatable_bonds: | 15 |
| MolWt: | 743.76 | Num_heavy_atoms: | 49 |
| TPSA: | 290.67 | NumAromaticRings: | 2 |
Unique Aglycone
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD01111
Formula: C7H8O2
Smiles:
COc1ccc(O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 1 |
| MolWt: | 124.14 | Num_heavy_atoms: | 9 |
| TPSA: | 29.46 | NumAromaticRings: | 1 |
AD03367
Formula: CH6O4S
Smiles:
CO[SH+]([O-])(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.49 | Num_rotatable_bonds: | 1 |
| MolWt: | 114.12 | Num_heavy_atoms: | 6 |
| TPSA: | 72.75 | NumAromaticRings: | 0 |
AD03369
Formula: H4O4S
Smiles:
[O-][SH+](O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.58 | Num_rotatable_bonds: | 0 |
| MolWt: | 100.09 | Num_heavy_atoms: | 5 |
| TPSA: | 83.75 | NumAromaticRings: | 0 |
