Glycoside
GD127644
Name:
(4-hydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-2-(hydroxymethyl)-5-(sulfooxy)oxan-3-yl)oxidanesulfonic acidFormula:
C22H22O17S2Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(OS(=O)(=O)O)C(O)C4OS(=O)(=O)O)cc3o2)ccc1OAglycone:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O.O=S(=O)(O)O.O=S(=O)(O)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.32 |
| AlogP: | -0.29 | Num_rotatable_bonds: | 9 |
| MolWt: | 622.54 | Num_heavy_atoms: | 41 |
| TPSA: | 266.02 | 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 |
AD03755
Formula: C16H12O6
Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.06 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 2 |
| MolWt: | 300.27 | Num_heavy_atoms: | 22 |
| TPSA: | 100.13 | NumAromaticRings: | 3 |
