Glycoside
GD106223
Name:
Scrophuloside A7Formula:
C35H44O18Smiles:
COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@@H]34)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1Aglycone:
COc1ccc(C=CC(=O)O)cc1.OCC12OC1C(O)C1C=COC(O)C12Sugarmoiety:
CC(=O)OC1C(O)OC(C)C(O)C1OC(C)=O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.63 |
| AlogP: | -1.32 | Num_rotatable_bonds: | 12 |
| MolWt: | 752.72 | Num_heavy_atoms: | 53 |
| TPSA: | 247.96 | NumAromaticRings: | 1 |
Unique Aglycone
AD02513
Formula: C10H10O3
Smiles:
COc1ccc(C=CC(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.79 | Num_rotatable_bonds: | 3 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD04913
Formula: C9H12O5
Smiles:
OCC12OC1C(O)C1C=COC(O)C12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.78 |
| AlogP: | -1.41 | Num_rotatable_bonds: | 1 |
| MolWt: | 200.19 | Num_heavy_atoms: | 14 |
| TPSA: | 82.45 | NumAromaticRings: | 0 |
