Glycoside
GD143693
Name:
NoneFormula:
C53H84O28S2Smiles:
C=C(C)C(O)CCC(C)(O)C1C2CC3(C)C4=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(OC7OCC(OC8OC(COS(=O)(=O)O)C(O)C(OC)C8O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC13C(=O)O2Aglycone:
C=C(C)C(O)CCC(C)(O)C1C2CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC13C(=O)O2.COS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
COC1C(O)C(CO)OC(OC2COC(OC3C(C)OC(OC4C(O)OCOC4O)C(O)C3O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.91 |
| AlogP: | -1.15 | Num_rotatable_bonds: | 19 |
| MolWt: | 1233.36 | Num_heavy_atoms: | 83 |
| TPSA: | 418.64 | NumAromaticRings: | 0 |
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 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD57779
Formula: C30H46O5
Smiles:
C=C(C)C(O)CCC(C)(O)C1C2CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC13C(=O)O2| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.83 |
| AlogP: | 4.94 | Num_rotatable_bonds: | 5 |
| MolWt: | 486.69 | Num_heavy_atoms: | 35 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
