Glycoside
GD031505
Name:
NoneFormula:
C33H33O46S9Smiles:
C[C@@H]1O[C@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(OCCOS(=O)(=O)[O-])c(OCCOS(=O)(=O)[O-])c4)oc4cc(OCCOS(=O)(=O)[O-])cc(O)c4c3=O)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]Aglycone:
O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=c1c(O)c(-c2ccc(OCCOS(=O)(=O)[O-])c(OCCOS(=O)(=O)[O-])c2)oc2cc(OCCOS(=O)(=O)[O-])cc(O)c12Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 46 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.55 |
| AlogP: | -7.33 | Num_rotatable_bonds: | 33 |
| MolWt: | 1454.18 | Num_heavy_atoms: | 88 |
| TPSA: | 712.92 | NumAromaticRings: | 3 |
Unique Aglycone
AD00426
Formula: HO4S
Smiles:
O=S(=O)([O-])O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.07 | Num_heavy_atoms: | 5 |
| TPSA: | 77.43 | NumAromaticRings: | 0 |
AD20290
Formula: C21H19O19S3
Smiles:
O=c1c(O)c(-c2ccc(OCCOS(=O)(=O)[O-])c(OCCOS(=O)(=O)[O-])c2)oc2cc(OCCOS(=O)(=O)[O-])cc(O)c12| HBA: | 19 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.29 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 16 |
| MolWt: | 671.57 | Num_heavy_atoms: | 43 |
| TPSA: | 297.65 | NumAromaticRings: | 3 |
