Glycoside
GD016034
Name:
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{4-[2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethenyl]phenoxy}oxan-2-yl)methoxy]pentanoic acidFormula:
C26H30O13Smiles:
COc1cc(C=Cc2ccc(O[C@@H]3O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@H](O)[C@H](O)[C@H]3O)cc2)oc(=O)c1Aglycone:
COC(=O)CC(C)(O)CC(=O)O.COc1cc(C=Cc2ccc(O)cc2)oc(=O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.42 |
| AlogP: | 0.16 | Num_rotatable_bonds: | 11 |
| MolWt: | 550.51 | Num_heavy_atoms: | 39 |
| TPSA: | 202.42 | NumAromaticRings: | 2 |
Unique Aglycone
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
AD11588
Formula: C14H12O4
Smiles:
COc1cc(C=Cc2ccc(O)cc2)oc(=O)c1| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.07 |
| AlogP: | 2.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 244.25 | Num_heavy_atoms: | 18 |
| TPSA: | 59.67 | NumAromaticRings: | 2 |
