Glycoside
GD115408
Name:
Agrostemmoside CFormula:
C53H86O23Smiles:
CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)C(O)CC3(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(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 9 |
| HBD: | 14 | FractionCSP3: | 0.94 |
| AlogP: | -2.43 | Num_rotatable_bonds: | 11 |
| MolWt: | 1091.25 | Num_heavy_atoms: | 76 |
| TPSA: | 374.13 | NumAromaticRings: | 0 |
Unique Aglycone
AD00309
Formula: C30H48O4
Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 4 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 6.2 | Num_rotatable_bonds: | 1 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
