Glycoside
GD140035
Name:
Teaseedsaponin CFormula:
C58H92O25Smiles:
CCCC=CC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12COAglycone:
CCCC=CC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12COSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 9 |
| HBD: | 14 | FractionCSP3: | 0.9 |
| AlogP: | -1.37 | Num_rotatable_bonds: | 16 |
| MolWt: | 1189.35 | Num_heavy_atoms: | 83 |
| TPSA: | 400.43 | NumAromaticRings: | 0 |
Unique Aglycone
AD56461
Formula: C36H58O6
Smiles:
CCCC=CC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO| HBA: | 6 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.86 |
| AlogP: | 5.96 | Num_rotatable_bonds: | 6 |
| MolWt: | 586.85 | Num_heavy_atoms: | 42 |
| TPSA: | 107.22 | NumAromaticRings: | 0 |
