Glycoside
GD022404
Name:
NoneFormula:
C33H49O25N3S5Smiles:
CO[C@@H]1[C@H](COS(=O)(=O)[O-])O[C@H](O[C@@H]2[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H](OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CNc3cccc(NC(=O)CCCCC4CCSS4)c3)O[C@H]2C(=O)[O-])[C@H](NS(=O)(=O)[O-])[C@H]1OAglycone:
CNc1cccc(NC(=O)CCCCC2CCSS2)c1.COS(=O)(=O)[O-].NS(=O)(=O)[O-].O=S(=O)([O-])OSugarmoiety:
COC1C(O)OC(OC2C(C(=O)O)OC(OCC(O)C(O)C(O)C(O)O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.76 |
| AlogP: | -5.73 | Num_rotatable_bonds: | 26 |
| MolWt: | 1048.09 | Num_heavy_atoms: | 66 |
| TPSA: | 450.88 | NumAromaticRings: | 1 |
Unique Aglycone
AD00052
Formula: C15H22ON2S2
Smiles:
CNc1cccc(NC(=O)CCCCC2CCSS2)c1| HBA: | 3 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.53 |
| AlogP: | 4.38 | Num_rotatable_bonds: | 7 |
| MolWt: | 310.49 | Num_heavy_atoms: | 20 |
| TPSA: | 41.13 | NumAromaticRings: | 1 |
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 |
AD00581
Formula: CH3O4S
Smiles:
COS(=O)(=O)[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 1 |
| MolWt: | 111.1 | Num_heavy_atoms: | 6 |
| TPSA: | 66.43 | NumAromaticRings: | 0 |
AD00924
Formula: H2O3NS
Smiles:
NS(=O)(=O)[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -1.59 | Num_rotatable_bonds: | 0 |
| MolWt: | 96.09 | Num_heavy_atoms: | 5 |
| TPSA: | 83.22 | NumAromaticRings: | 0 |
