Glycoside
GD153441
Name:
methyl 4,5-bis(acetyloxy)-2-({5-[(benzoyloxy)methyl]-2-({5-[(benzoyloxy)methyl]-4-(benzyloxy)-2-methoxyoxolan-3-yl}oxy)-4-hydroxyoxolan-3-yl}oxy)-6-[1,2-bis(acetyloxy)ethyl]oxane-2-carboxylateFormula:
C49H56O22Smiles:
COC(=O)C1(OC2C(OC3C(OC)OC(COC(=O)c4ccccc4)C3OCc3ccccc3)OC(COC(=O)c3ccccc3)C2O)CC(OC(C)=O)C(OC(C)=O)C(C(COC(C)=O)OC(C)=O)O1Aglycone:
CC(=O)OCCOC(C)=O.COC(=O)c1ccccc1.COC(=O)c1ccccc1.OCc1ccccc1Sugarmoiety:
COC(=O)C1(OC2C(OC3C(OC)OC(O)C3O)OC(O)C2O)COOC(C(COC(C)=O)OC(C)=O)O1Other Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.49 |
| AlogP: | 2.53 | Num_rotatable_bonds: | 21 |
| MolWt: | 996.97 | Num_heavy_atoms: | 71 |
| TPSA: | 268.94 | NumAromaticRings: | 3 |
Unique Aglycone
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD05458
Formula: C6H10O4
Smiles:
CC(=O)OCCOC(C)=O| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 146.14 | Num_heavy_atoms: | 10 |
| TPSA: | 52.6 | NumAromaticRings: | 0 |
