Glycoside
GD117277
Name:
Intercedenside BFormula:
C55H86O28S2Smiles:
COC1C(O)C(COS(=O)(=O)O)OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CCC=C(C)C)C8C(OC(C)=O)CC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C2O)C1OAglycone:
CC(=O)OC1CC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC23C(=O)OC(C)(CCC=C(C)C)C13.COS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
COC1C(O)C(O)OC(OC2C(O)COC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.89 |
| AlogP: | 0.45 | Num_rotatable_bonds: | 18 |
| MolWt: | 1259.4 | Num_heavy_atoms: | 85 |
| TPSA: | 404.48 | 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 |
AD01190
Formula: C32H48O5
Smiles:
CC(=O)OC1CC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC23C(=O)OC(C)(CCC=C(C)C)C13| HBA: | 5 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.81 |
| AlogP: | 6.54 | Num_rotatable_bonds: | 4 |
| MolWt: | 512.73 | Num_heavy_atoms: | 37 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
