Glycoside
GD140994
Name:
NoneFormula:
C54H88O29S2Smiles:
COC1C(O)C(COS(=O)(=O)O)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CC(O)C89C(=O)OC(C)(CCCC(C)C)C8(O)CCC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C2O)C1OAglycone:
CC(C)CCCC1(C)OC(=O)C23C(O)CC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CCC13O.COS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
COC1C(O)C(O)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.94 |
| AlogP: | -1.57 | Num_rotatable_bonds: | 19 |
| MolWt: | 1265.4 | Num_heavy_atoms: | 85 |
| TPSA: | 438.87 | 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 |
AD12443
Formula: C30H48O5
Smiles:
CC(C)CCCC1(C)OC(=O)C23C(O)CC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CCC13O| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 5.16 | Num_rotatable_bonds: | 4 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
