Glycoside
GD038036
Name:
methyl 3-o-(4-methylbenzoyl)-2-o-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-d-talopyranosideFormula:
C23H22O10NF3Smiles:
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]Aglycone:
Cc1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]Sugarmoiety:
COC1OC(CO)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.39 |
| AlogP: | 2.4 | Num_rotatable_bonds: | 7 |
| MolWt: | 529.42 | Num_heavy_atoms: | 37 |
| TPSA: | 154.66 | NumAromaticRings: | 2 |
Unique Aglycone
AD00492
Formula: C8H8O2
Smiles:
Cc1ccc(C(=O)O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.69 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD23838
Formula: C8H4O4NF3
Smiles:
O=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 2.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 235.12 | Num_heavy_atoms: | 16 |
| TPSA: | 80.44 | NumAromaticRings: | 1 |
