Glycoside
GD030683
Name:
NoneFormula:
C26H31O9F3SSmiles:
CCCO[C@@H]1[C@H](OC(=O)CCC)[C@H](Oc2ccccc2)O[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1OAglycone:
CCCC(=O)O.COS(=O)(=O)c1cccc(C(F)(F)F)c1.Oc1ccccc1Sugarmoiety:
CCCOC1C(O)C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 4.08 | Num_rotatable_bonds: | 12 |
| MolWt: | 576.59 | Num_heavy_atoms: | 39 |
| TPSA: | 117.59 | NumAromaticRings: | 2 |
Unique Aglycone
AD00922
Formula: C4H8O2
Smiles:
CCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.87 | Num_rotatable_bonds: | 2 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01349
Formula: C6H6O
Smiles:
Oc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 0 |
| MolWt: | 94.11 | Num_heavy_atoms: | 7 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD02458
Formula: C8H7O3F3S
Smiles:
COS(=O)(=O)c1cccc(C(F)(F)F)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 2.04 | Num_rotatable_bonds: | 2 |
| MolWt: | 240.2 | Num_heavy_atoms: | 15 |
| TPSA: | 43.37 | NumAromaticRings: | 1 |
