Glycoside
GD124703
Name:
Ageratoside A1Formula:
C59H92O29Smiles:
CC(=O)OC1C(C)OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(OC8OCC(O)C(O)C8O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C1OC1OCC(O)(CO)C1OAglycone:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1Sugarmoiety:
CC(=O)OC1C(C)OC(OC2C(O)OCC(O)C2O)C(O)C1OC1OCC(O)(CO)C1O.OCC1OC(O)C(O)C(O)C1OC1OCC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 10 |
| HBD: | 15 | FractionCSP3: | 0.92 |
| AlogP: | -3.69 | Num_rotatable_bonds: | 14 |
| MolWt: | 1265.36 | Num_heavy_atoms: | 88 |
| TPSA: | 456.19 | NumAromaticRings: | 0 |
Unique Aglycone
AD06481
Formula: C30H46O7
Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.87 |
| AlogP: | 4.24 | Num_rotatable_bonds: | 2 |
| MolWt: | 518.69 | Num_heavy_atoms: | 37 |
| TPSA: | 135.29 | NumAromaticRings: | 0 |
Sugarmoiety
SD06363
CC(=O)OC1C(C)OC(OC2C(O)OCC(O)C2O)C(O)C1OC1OCC(O)(CO)C1O.OCC1OC(O)C(O)C(O)C1OC1OCC(O)C(O)C1O