Glycoside
GD116059
Name:
Aquilegioside EFormula:
C49H80O21Smiles:
COC12CC3(C)C4CCC5C(C)(C)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC56CC46CCC3(C)C1C(C)C(CC(=O)C(C)(O)COC1OC(CO)C(O)C(O)C1O)O2Aglycone:
COC12CC3(C)C4CCC5C(C)(C)C(O)CCC56CC46CCC3(C)C1C(C)C(CC(=O)C(C)(O)CO)O2Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.98 |
| AlogP: | -2.05 | Num_rotatable_bonds: | 14 |
| MolWt: | 1005.16 | Num_heavy_atoms: | 70 |
| TPSA: | 333.67 | NumAromaticRings: | 0 |
Unique Aglycone
AD46026
Formula: C31H50O6
Smiles:
COC12CC3(C)C4CCC5C(C)(C)C(O)CCC56CC46CCC3(C)C1C(C)C(CC(=O)C(C)(O)CO)O2| HBA: | 6 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.97 |
| AlogP: | 4.48 | Num_rotatable_bonds: | 5 |
| MolWt: | 518.74 | Num_heavy_atoms: | 37 |
| TPSA: | 96.22 | NumAromaticRings: | 0 |
