Glycoside
GD095898
Name:
3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxan-2-yl}methoxy)pentanoic acidFormula:
C22H30O12Smiles:
COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.COc1cc(C=CCO)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.55 |
| AlogP: | -0.95 | Num_rotatable_bonds: | 11 |
| MolWt: | 486.47 | Num_heavy_atoms: | 34 |
| TPSA: | 192.44 | 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 |
AD05908
Formula: C10H12O3
Smiles:
COc1cc(C=CCO)ccc1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.2 |
| AlogP: | 1.41 | Num_rotatable_bonds: | 3 |
| MolWt: | 180.2 | Num_heavy_atoms: | 13 |
| TPSA: | 49.69 | NumAromaticRings: | 1 |
