Glycoside
GD106743
Name:
NoneFormula:
C17H24O13S3Smiles:
CO[C@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=OAglycone:
COS(C)(=O)=O.CS(=O)(=O)O.CS(=O)(=O)O.O=C(O)c1ccccc1Sugarmoiety:
COC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.59 |
| AlogP: | -0.75 | Num_rotatable_bonds: | 10 |
| MolWt: | 532.57 | Num_heavy_atoms: | 33 |
| TPSA: | 174.87 | NumAromaticRings: | 1 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00013
Formula: CH4O3S
Smiles:
CS(=O)(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 0 |
| MolWt: | 96.11 | Num_heavy_atoms: | 5 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
AD02567
Formula: C2H6O3S
Smiles:
COS(C)(=O)=O| HBA: | 3 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.41 | Num_rotatable_bonds: | 1 |
| MolWt: | 110.13 | Num_heavy_atoms: | 6 |
| TPSA: | 43.37 | NumAromaticRings: | 0 |
