Glycoside
GD031812
Name:
3-oxo-3-({3,4,5-trihydroxy-6-[(6-methoxy-3-oxo-1,3-dihydro-2-benzofuran-4-yl)oxy]oxan-2-yl}methoxy)propanoic acidFormula:
C18H20O12Smiles:
COc1cc2c(c(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H](O)[C@H]3O)c1)C(=O)OC2Aglycone:
COC(=O)CC(=O)O.COc1cc(O)c2c(c1)COC2=OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | -1.43 | Num_rotatable_bonds: | 7 |
| MolWt: | 428.35 | Num_heavy_atoms: | 30 |
| TPSA: | 178.28 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD20469
Formula: C9H8O4
Smiles:
COc1cc(O)c2c(c1)COC2=O| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.07 | Num_rotatable_bonds: | 1 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
