Glycoside
GD033155
Name:
NoneFormula:
C21H23O9S2ISmiles:
C=CCO[C@@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(I)cc2)O[C@H](COS(=O)(=O)c2cccs2)[C@H]1OAglycone:
COS(=O)(=O)c1cccs1.Oc1ccc(I)cc1Sugarmoiety:
C=CCOC1C(O)C(O)OC(O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.38 |
| AlogP: | 2.73 | Num_rotatable_bonds: | 10 |
| MolWt: | 610.44 | Num_heavy_atoms: | 33 |
| TPSA: | 117.59 | NumAromaticRings: | 2 |
Unique Aglycone
AD01382
Formula: C6H5OI
Smiles:
Oc1ccc(I)cc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 220.01 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD21185
Formula: C5H6O3S2
Smiles:
COS(=O)(=O)c1cccs1| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.2 |
| AlogP: | 1.08 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.23 | Num_heavy_atoms: | 10 |
| TPSA: | 43.37 | NumAromaticRings: | 1 |
