Glycoside
GD129286
Name:
Aquilegioside HFormula:
C48H78O20Smiles:
CC(C1CC(O)C(C)(COC2OC(CO)C(O)C(O)C2O)O1)C1C(=O)CC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC45CC35CCC12CAglycone:
CC(C1CC(O)C(C)(CO)O1)C1C(=O)CC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12CSugarmoiety:
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: | 12 | FractionCSP3: | 0.98 |
| AlogP: | -2.03 | Num_rotatable_bonds: | 12 |
| MolWt: | 975.13 | Num_heavy_atoms: | 68 |
| TPSA: | 324.44 | NumAromaticRings: | 0 |
Unique Aglycone
AD52380
Formula: C30H48O5
Smiles:
CC(C1CC(O)C(C)(CO)O1)C1C(=O)CC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C| HBA: | 5 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.97 |
| AlogP: | 4.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
