Glycoside
GD111496
Name:
NoneFormula:
C29H28O11SSmiles:
CO[C@H]1O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=OAglycone:
CS(=O)(=O)O.O=C(O)c1ccccc1.O=C(OCCOC(=O)c1ccccc1)c1ccccc1Sugarmoiety:
COC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.28 |
| AlogP: | 3.01 | Num_rotatable_bonds: | 11 |
| MolWt: | 584.6 | Num_heavy_atoms: | 41 |
| TPSA: | 140.73 | NumAromaticRings: | 3 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
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 |
AD44720
Formula: C16H14O4
Smiles:
O=C(OCCOC(=O)c1ccccc1)c1ccccc1| HBA: | 4 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 2.7 | Num_rotatable_bonds: | 5 |
| MolWt: | 270.28 | Num_heavy_atoms: | 20 |
| TPSA: | 52.6 | NumAromaticRings: | 2 |
