Glycoside
GD011189
Name:
NoneFormula:
C31H30O9F3SISmiles:
C=CCO[C@@H]1[C@H](OC(=O)CCc2ccccc2)[C@H](Oc2ccc(I)cc2)O[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1OAglycone:
COS(=O)(=O)c1cccc(C(F)(F)F)c1.O=C(O)CCc1ccccc1.Oc1ccc(I)cc1Sugarmoiety:
C=CCOC1C(O)C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.32 |
| AlogP: | 5.3 | Num_rotatable_bonds: | 13 |
| MolWt: | 762.54 | Num_heavy_atoms: | 45 |
| TPSA: | 117.59 | NumAromaticRings: | 3 |
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 |
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 |
AD02548
Formula: C9H10O2
Smiles:
O=C(O)CCc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.7 | Num_rotatable_bonds: | 3 |
| MolWt: | 150.18 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
