Glycoside
GD025277
Name:
AtractylosideFormula:
C30H46O16S2Smiles:
C=C1[C@H](O)[C@]23CC[C@@H]4[C@@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)C2CC[C@@H]1C3Aglycone:
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: | 5 | FractionCSP3: | 0.87 |
| AlogP: | 1.67 | Num_rotatable_bonds: | 11 |
| MolWt: | 726.82 | Num_heavy_atoms: | 48 |
| TPSA: | 249.72 | 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 |
AD01409
Formula: C19H28O4
Smiles:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)C4CCC3(C2)C1O| HBA: | 4 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.84 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 320.43 | Num_heavy_atoms: | 23 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
