Glycoside
GD023928
Name:
BUDDLEJOSIDE A4Formula:
C33H42O17Smiles:
COc1ccc(C=CC(=O)O[C@@H]2[C@H](C)O[C@H](O[C@H]3[C@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4[C@]4(CO)O[C@@H]34)[C@H](O)[C@H]2OC(C)=O)cc1Aglycone:
COc1ccc(C=CC(=O)O)cc1.OCC12OC1C(O)C1C=COC(O)C12Sugarmoiety:
CC(=O)OC1C(O)C(C)OC(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.64 |
| AlogP: | -1.89 | Num_rotatable_bonds: | 11 |
| MolWt: | 710.68 | Num_heavy_atoms: | 50 |
| TPSA: | 241.89 | 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 |
