Glycoside
GD028961
Name:
NoneFormula:
C33H34O10F3SISmiles:
C=CCO[C@@H]1[C@H](OC(=O)CC)[C@H](Oc2ccc(I)cc2)O[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1OCc1ccc(OC)cc1Aglycone:
CCC(=O)O.COS(=O)(=O)c1cccc(C(F)(F)F)c1.COc1ccc(CO)cc1.Oc1ccc(I)cc1Sugarmoiety:
C=CCOC1C(O)C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.36 |
| AlogP: | 6.31 | Num_rotatable_bonds: | 15 |
| MolWt: | 806.59 | Num_heavy_atoms: | 48 |
| TPSA: | 115.82 | NumAromaticRings: | 3 |
Unique Aglycone
AD00155
Formula: C3H6O2
Smiles:
CCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 1 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD00337
Formula: C8H10O2
Smiles:
COc1ccc(CO)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.19 | Num_rotatable_bonds: | 2 |
| MolWt: | 138.17 | Num_heavy_atoms: | 10 |
| TPSA: | 29.46 | NumAromaticRings: | 1 |
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 |
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 |
