Glycoside
GD128122
Name:
AtractylosideFormula:
C30H44O16S2Smiles:
C=C1C2CCC3C4(C)CC(OC5OC(CO)C(OS(=O)(=O)[O-])C(OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)[O-])C4CCC3(C2)C1OAglycone:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)[O-])C4CCC3(C2)C1O.CC(C)CC(=O)O.O=S(=O)(O)O.O=S(=O)([O-])OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.87 |
| AlogP: | -0.01 | Num_rotatable_bonds: | 11 |
| MolWt: | 724.8 | Num_heavy_atoms: | 48 |
| TPSA: | 255.38 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00281
Formula: C5H10O2
Smiles:
CC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD00426
Formula: HO4S
Smiles:
O=S(=O)([O-])O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.07 | Num_heavy_atoms: | 5 |
| TPSA: | 77.43 | NumAromaticRings: | 0 |
AD51900
Formula: C19H27O4
Smiles:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)[O-])C4CCC3(C2)C1O| HBA: | 4 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.84 |
| AlogP: | 1.26 | Num_rotatable_bonds: | 1 |
| MolWt: | 319.42 | Num_heavy_atoms: | 23 |
| TPSA: | 80.59 | NumAromaticRings: | 0 |
