Glycoside
GD149003
Name:
sodium 4,5,6-trihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl sulfateFormula:
C22H21O15SSmiles:
COc1cc(-c2cc(=O)c3c([O-])cc(OC4OC(O)C(O)C(O)C4OS(=O)(=O)O)cc3o2)cc(OC)c1OAglycone:
COc1cc(-c2cc(=O)c3c([O-])cc(O)cc3o2)cc(OC)c1O.O=S(=O)(O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.32 |
| AlogP: | -0.78 | Num_rotatable_bonds: | 7 |
| MolWt: | 557.46 | Num_heavy_atoms: | 38 |
| TPSA: | 234.71 | NumAromaticRings: | 3 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD51762
Formula: C17H13O7
Smiles:
COc1cc(-c2cc(=O)c3c([O-])cc(O)cc3o2)cc(OC)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 1.96 | Num_rotatable_bonds: | 3 |
| MolWt: | 329.28 | Num_heavy_atoms: | 24 |
| TPSA: | 112.19 | NumAromaticRings: | 3 |
