Glycoside
GD142437
Name:
8-Hydroxyapigenin 8-(2'',4''-Disulfatoglucuronide)Formula:
C21H18O18S2Smiles:
O=C(O)C1OC(Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C(OS(=O)(=O)O)C(O)C1OS(=O)(=O)OAglycone:
O=S(=O)(O)O.O=S(=O)(O)O.O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.24 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 8 |
| MolWt: | 622.49 | Num_heavy_atoms: | 41 |
| TPSA: | 294.09 | 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 |
AD06991
Formula: C15H10O6
Smiles:
O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
