Glycoside
GD027020
Name:
3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acidFormula:
C25H24O13Smiles:
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1Aglycone:
COC(=O)CC(=O)O.COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.32 |
| AlogP: | 0.38 | Num_rotatable_bonds: | 8 |
| MolWt: | 532.45 | Num_heavy_atoms: | 38 |
| TPSA: | 202.42 | NumAromaticRings: | 3 |
Unique Aglycone
AD02166
Formula: C16H12O5
Smiles:
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.06 |
| AlogP: | 2.88 | Num_rotatable_bonds: | 2 |
| MolWt: | 284.27 | Num_heavy_atoms: | 21 |
| TPSA: | 79.9 | NumAromaticRings: | 3 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
