Glycoside
GD123426
Name:
Agrostemmoside AFormula:
C58H94O26Smiles:
CC1(C)CCC2(C(=O)OC3OC(COC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1O.OCC1OC(OC2C(OCC3OC(O)C(O)C(O)C3O)OC(COC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 10 |
| HBD: | 15 | FractionCSP3: | 0.95 |
| AlogP: | -2.93 | Num_rotatable_bonds: | 13 |
| MolWt: | 1207.36 | Num_heavy_atoms: | 84 |
| TPSA: | 412.82 | NumAromaticRings: | 0 |
Unique Aglycone
AD00086
Formula: C30H48O3
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.71 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
Sugarmoiety
SD06143
OC1COC(O)C(O)C1O.OCC1OC(OC2C(OCC3OC(O)C(O)C(O)C3O)OC(COC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O