Glycoside
GD138525
Name:
12-O-Benzoyllineolon 3-O-Beta-D-Thevetopyranosyl-(1-4)-Beta-D-Cymaropyran+Formula:
C56H84O19Smiles:
COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)c3ccccc3)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1Aglycone:
CC(=O)C1CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C3CC(OC(=O)c3ccccc3)C12CSugarmoiety:
COC1CC(O)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1Other Identifiers
Properties
| HBA: | 19 | RingCount: | 9 |
| HBD: | 4 | FractionCSP3: | 0.82 |
| AlogP: | 4.69 | Num_rotatable_bonds: | 15 |
| MolWt: | 1061.27 | Num_heavy_atoms: | 75 |
| TPSA: | 235.05 | NumAromaticRings: | 1 |
Unique Aglycone
AD49501
Formula: C28H36O6
Smiles:
CC(=O)C1CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C3CC(OC(=O)c3ccccc3)C12C| HBA: | 6 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.64 |
| AlogP: | 3.58 | Num_rotatable_bonds: | 3 |
| MolWt: | 468.59 | Num_heavy_atoms: | 34 |
| TPSA: | 104.06 | NumAromaticRings: | 1 |
