Glycoside
GD141981
Name:
Teaseedsaponin LFormula:
C62H94O28Smiles:
CCCC=CC(=O)OC1C(OC(C)=O)C2(CO)C(OC(C)=O)CC3(C)C(=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)(C=O)C5CCC43C)C2CC1(C)CAglycone:
CCCC=CC(=O)OC1C(OC(C)=O)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2CC1(C)CSugarmoiety:
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: | 28 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.85 |
| AlogP: | -1.05 | Num_rotatable_bonds: | 18 |
| MolWt: | 1287.41 | Num_heavy_atoms: | 90 |
| TPSA: | 429.64 | NumAromaticRings: | 0 |
Unique Aglycone
AD57159
Formula: C40H60O9
Smiles:
CCCC=CC(=O)OC1C(OC(C)=O)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2CC1(C)C| HBA: | 9 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.8 |
| AlogP: | 6.28 | Num_rotatable_bonds: | 8 |
| MolWt: | 684.91 | Num_heavy_atoms: | 49 |
| TPSA: | 136.43 | NumAromaticRings: | 0 |
