Glycoside
GD125506
Name:
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carbonyloxy)sulfonic acidFormula:
C23H22O16SSmiles:
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)OS(=O)(=O)O)C(O)C(O)C4O)cc3o2)cc(OC)c1OAglycone:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O.O=COS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.3 |
| AlogP: | -0.58 | Num_rotatable_bonds: | 7 |
| MolWt: | 586.48 | Num_heavy_atoms: | 40 |
| TPSA: | 248.95 | NumAromaticRings: | 3 |
Unique Aglycone
AD08658
Formula: C17H14O7
Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 330.29 | Num_heavy_atoms: | 24 |
| TPSA: | 109.36 | NumAromaticRings: | 3 |
AD50759
Formula: CH2O5S
Smiles:
O=COS(=O)(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -1.04 | Num_rotatable_bonds: | 2 |
| MolWt: | 126.09 | Num_heavy_atoms: | 7 |
| TPSA: | 80.67 | NumAromaticRings: | 0 |
