Glycoside
GD117342
Name:
Scrophuloside A5Formula:
C43H50O19Smiles:
COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(OC(C)=O)C2OC(=O)C=Cc2ccc(OC)cc2)cc1Aglycone:
COc1ccc(C=CC(=O)O)cc1.COc1ccc(C=CC(=O)O)cc1.OCC12OC1C(O)C1C=COC(O)C12Sugarmoiety:
CC(=O)OC1C(O)OC(C)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.51 |
| AlogP: | 0.38 | Num_rotatable_bonds: | 15 |
| MolWt: | 870.85 | Num_heavy_atoms: | 62 |
| TPSA: | 257.19 | NumAromaticRings: | 2 |
Unique Aglycone
AD02513
Formula: C10H10O3
Smiles:
COc1ccc(C=CC(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.79 | Num_rotatable_bonds: | 3 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
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 |
