Glycoside
GD010111
Name:
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[4-(4-hydroxyphenyl)butan-2-yl]oxy}oxan-2-yl)methoxy]pentanoic acidFormula:
C22H32O11Smiles:
C[C@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H](O)[C@H]1OAglycone:
CC(O)CCc1ccc(O)cc1.COC(=O)CC(C)(O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.64 |
| AlogP: | -0.3 | Num_rotatable_bonds: | 11 |
| MolWt: | 472.49 | Num_heavy_atoms: | 33 |
| TPSA: | 183.21 | NumAromaticRings: | 1 |
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 |
AD04221
Formula: C10H14O2
Smiles:
CC(O)CCc1ccc(O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.4 |
| AlogP: | 1.71 | Num_rotatable_bonds: | 3 |
| MolWt: | 166.22 | Num_heavy_atoms: | 12 |
| TPSA: | 40.46 | NumAromaticRings: | 1 |
