Glycoside
GD113985
Name:
NoneFormula:
C42H43O8NSSmiles:
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccccc1Aglycone:
COC(c1ccccc1)(c1ccccc1)c1ccccc1.CS(=O)(=O)O.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
CC(=O)NC1C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.26 |
| AlogP: | 6.37 | Num_rotatable_bonds: | 15 |
| MolWt: | 721.87 | Num_heavy_atoms: | 52 |
| TPSA: | 109.39 | NumAromaticRings: | 5 |
Unique Aglycone
AD00013
Formula: CH4O3S
Smiles:
CS(=O)(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 0 |
| MolWt: | 96.11 | Num_heavy_atoms: | 5 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD01054
Formula: C20H18O
Smiles:
COC(c1ccccc1)(c1ccccc1)c1ccccc1| HBA: | 1 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.1 |
| AlogP: | 4.62 | Num_rotatable_bonds: | 4 |
| MolWt: | 274.36 | Num_heavy_atoms: | 21 |
| TPSA: | 9.23 | NumAromaticRings: | 3 |
