Glycoside
GD154811
Name:
Aquilegioside CFormula:
C49H80O20Smiles:
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)COC1OC(CO)C(O)C(O)C1O)O2Aglycone:
COC12CC3(C)C4CCC5C(C)(C)C(O)CCC56CC46CCC3(C)C1C(C)C(CC(=O)C(C)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: | 20 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.98 |
| AlogP: | -1.17 | Num_rotatable_bonds: | 14 |
| MolWt: | 989.16 | Num_heavy_atoms: | 69 |
| TPSA: | 313.44 | NumAromaticRings: | 0 |
Unique Aglycone
AD61459
Formula: C31H50O5
Smiles:
COC12CC3(C)C4CCC5C(C)(C)C(O)CCC56CC46CCC3(C)C1C(C)C(CC(=O)C(C)CO)O2| HBA: | 5 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.97 |
| AlogP: | 5.36 | Num_rotatable_bonds: | 5 |
| MolWt: | 502.74 | Num_heavy_atoms: | 36 |
| TPSA: | 75.99 | NumAromaticRings: | 0 |
