Glycoside
GD153683
Name:
Okhotoside B2Formula:
C56H88O30S2Smiles:
C=C(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(CO)C(OC7OC(COS(=O)(=O)O)C(O)C(OC8OC(CO)C(O)C(OC)C8O)C7O)C(O)C6O)CCC45C)C2(C)CC(OC(C)=O)C13Aglycone:
C=C(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(OC(C)=O)C13.COS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(CO)OC(OC4C(O)OCOC4O)C(O)C3O)C2O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.89 |
| AlogP: | -1.22 | Num_rotatable_bonds: | 21 |
| MolWt: | 1305.42 | Num_heavy_atoms: | 88 |
| TPSA: | 444.94 | 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 |
AD05574
Formula: C32H48O5
Smiles:
C=C(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(OC(C)=O)C13| HBA: | 5 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.81 |
| AlogP: | 6.54 | Num_rotatable_bonds: | 5 |
| MolWt: | 512.73 | Num_heavy_atoms: | 37 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
