Glycoside
GD121002
Name:
Withanoside IxFormula:
C52H82O25Smiles:
CC1=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)OC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1Aglycone:
CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)C1Sugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 9 |
| HBD: | 15 | FractionCSP3: | 0.9 |
| AlogP: | -4.55 | Num_rotatable_bonds: | 15 |
| MolWt: | 1107.2 | Num_heavy_atoms: | 77 |
| TPSA: | 403.59 | NumAromaticRings: | 0 |
Unique Aglycone
AD48665
Formula: C28H42O5
Smiles:
CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)C1| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.82 |
| AlogP: | 4.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 458.64 | Num_heavy_atoms: | 33 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
