Glycoside
GD142467
Name:
[3,4,5-tris(acetyloxy)-6-{[1,3-bis(acetyloxy)-1-[4-(acetyloxy)phenyl]propan-2-yl]oxy}oxan-2-yl]methyl 4-(acetyloxy)-3-methoxybenzoateFormula:
C37H42O19Smiles:
COc1cc(C(=O)OCC2OC(OC(COC(C)=O)C(OC(C)=O)c3ccc(OC(C)=O)cc3)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)ccc1OC(C)=OAglycone:
CC(=O)OCC(O)C(OC(C)=O)c1ccc(OC(C)=O)cc1.COC(=O)c1ccc(OC(C)=O)c(OC)c1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.46 |
| AlogP: | 2.48 | Num_rotatable_bonds: | 16 |
| MolWt: | 790.72 | Num_heavy_atoms: | 56 |
| TPSA: | 238.09 | NumAromaticRings: | 2 |
Unique Aglycone
AD51161
Formula: C15H18O7
Smiles:
CC(=O)OCC(O)C(OC(C)=O)c1ccc(OC(C)=O)cc1| HBA: | 7 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 1.14 | Num_rotatable_bonds: | 6 |
| MolWt: | 310.3 | Num_heavy_atoms: | 22 |
| TPSA: | 99.13 | NumAromaticRings: | 1 |
AD57329
Formula: C11H12O5
Smiles:
COC(=O)c1ccc(OC(C)=O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.27 |
| AlogP: | 1.41 | Num_rotatable_bonds: | 3 |
| MolWt: | 224.21 | Num_heavy_atoms: | 16 |
| TPSA: | 61.83 | NumAromaticRings: | 1 |
