Glycoside
GD140185
Name:
Simonin IvFormula:
C68H120O24Smiles:
CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(C)C(O)C5O)C(OC(=O)CCCCCCCCC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1OAglycone:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)C2O.CCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OSugarmoiety:
CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.96 |
| AlogP: | 7.43 | Num_rotatable_bonds: | 30 |
| MolWt: | 1321.68 | Num_heavy_atoms: | 92 |
| TPSA: | 333.04 | NumAromaticRings: | 0 |
Unique Aglycone
AD00188
Formula: C12H24O2
Smiles:
CCCCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.92 |
| AlogP: | 3.99 | Num_rotatable_bonds: | 10 |
| MolWt: | 200.32 | Num_heavy_atoms: | 14 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01035
Formula: C28H50O10
Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)C2O| HBA: | 10 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.96 |
| AlogP: | 2.71 | Num_rotatable_bonds: | 4 |
| MolWt: | 546.7 | Num_heavy_atoms: | 38 |
| TPSA: | 144.14 | NumAromaticRings: | 0 |
AD01332
Formula: C10H20O2
Smiles:
CCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.9 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 172.27 | Num_heavy_atoms: | 12 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
