Glycoside
GD013424
Name:
Hemoiedemoside AFormula:
C54H84O28S2Smiles:
C=C(C)CCC[C@@]1(C)OC(=O)[C@@]23CC=C4[C@H](CC[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@@]2(C)CC(=O)[C@H]13Aglycone:
C=C(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CC(=O)C13.COS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCOC4O)C(O)C3O)C2O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 9 |
| HBD: | 10 | FractionCSP3: | 0.89 |
| AlogP: | -0.55 | Num_rotatable_bonds: | 19 |
| MolWt: | 1245.37 | Num_heavy_atoms: | 84 |
| TPSA: | 415.48 | 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 |
AD00886
Formula: C30H44O4
Smiles:
C=C(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CC(=O)C13| HBA: | 4 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 6.17 | Num_rotatable_bonds: | 4 |
| MolWt: | 468.68 | Num_heavy_atoms: | 34 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
