Glycoside
GD150300
Name:
Ageratoside C1Formula:
C41H62O16Smiles:
CC1(C)CC2C3=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C3(C)CC(O)C23CC1OC3=OAglycone:
CC1(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC4(C)C3(C)CC(O)C23CC1OC3=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OC1OCC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.9 |
| AlogP: | -0.02 | Num_rotatable_bonds: | 6 |
| MolWt: | 810.93 | Num_heavy_atoms: | 57 |
| TPSA: | 262.36 | NumAromaticRings: | 0 |
Unique Aglycone
AD60049
Formula: C30H44O7
Smiles:
CC1(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC4(C)C3(C)CC(O)C23CC1OC3=O| HBA: | 7 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.87 |
| AlogP: | 3.69 | Num_rotatable_bonds: | 1 |
| MolWt: | 516.68 | Num_heavy_atoms: | 37 |
| TPSA: | 124.29 | NumAromaticRings: | 0 |
