Glycoside
GD123060
Name:
Scrophularoside A8Formula:
C35H44O19Smiles:
COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(OC(C)=O)C2OC(C)=O)cc1OAglycone:
COc1ccc(C=CC(=O)O)cc1O.OCC12OC1C(O)C1C=COC(O)C12Sugarmoiety:
CC(=O)OC1C(O)OC(C)C(O)C1OC(C)=O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.63 |
| AlogP: | -1.62 | Num_rotatable_bonds: | 12 |
| MolWt: | 768.72 | Num_heavy_atoms: | 54 |
| TPSA: | 268.19 | NumAromaticRings: | 1 |
Unique Aglycone
AD04913
Formula: C9H12O5
Smiles:
OCC12OC1C(O)C1C=COC(O)C12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.78 |
| AlogP: | -1.41 | Num_rotatable_bonds: | 1 |
| MolWt: | 200.19 | Num_heavy_atoms: | 14 |
| TPSA: | 82.45 | NumAromaticRings: | 0 |
AD12114
Formula: C10H10O4
Smiles:
COc1ccc(C=CC(=O)O)cc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
