Glycoside
GD119338
Name:
4-acetyl-2-(4,5-dihydroxy-2-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl sodium sulfateFormula:
C29H25O16SSmiles:
CC(=O)c1c(OC2OC(CO)C(O)C(O)C2O)cc(OS(=O)(=O)O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc([O-])c2C3=O)c1OAglycone:
CC(=O)c1c(O)cc(OS(=O)(=O)O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc([O-])c2C3=O)c1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.28 |
| AlogP: | -0.51 | Num_rotatable_bonds: | 7 |
| MolWt: | 661.57 | Num_heavy_atoms: | 46 |
| TPSA: | 277.71 | NumAromaticRings: | 3 |
Unique Aglycone
AD47792
Formula: C23H15O11S
Smiles:
CC(=O)c1c(O)cc(OS(=O)(=O)O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc([O-])c2C3=O)c1O| HBA: | 11 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.09 |
| AlogP: | 2.01 | Num_rotatable_bonds: | 4 |
| MolWt: | 499.43 | Num_heavy_atoms: | 35 |
| TPSA: | 198.56 | NumAromaticRings: | 3 |
