Glycoside
GD145558
Name:
Aquilegioside JFormula:
C47H74O19Smiles:
CC1=CCC(C(C)C2C(O)CC3(C)C4CCC5C(C)(CO)C(OC6OCC(O)C(O)C6OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC56CC46CCC23C)OC1=OAglycone:
CC1=CCC(C(C)C2C(O)CC3(C)C4CCC5C(C)(CO)C(O)CCC56CC46CCC23C)OC1=OSugarmoiety:
OCC1OC(OC2C(CO)OC(OC3C(O)OCC(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.94 |
| AlogP: | -1.26 | Num_rotatable_bonds: | 11 |
| MolWt: | 943.09 | Num_heavy_atoms: | 66 |
| TPSA: | 304.21 | NumAromaticRings: | 0 |
Unique Aglycone
AD55901
Formula: C30H46O5
Smiles:
CC1=CCC(C(C)C2C(O)CC3(C)C4CCC5C(C)(CO)C(O)CCC56CC46CCC23C)OC1=O| HBA: | 5 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 4.63 | Num_rotatable_bonds: | 3 |
| MolWt: | 486.69 | Num_heavy_atoms: | 35 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
