Glycoside
GD117510
Name:
TheasaponinFormula:
C59H92O27Smiles:
CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)CAglycone:
CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)CSugarmoiety:
O=C(O)C1OC(O)C(OC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 9 |
| HBD: | 14 | FractionCSP3: | 0.88 |
| AlogP: | -2.22 | Num_rotatable_bonds: | 15 |
| MolWt: | 1233.36 | Num_heavy_atoms: | 86 |
| TPSA: | 426.73 | NumAromaticRings: | 0 |
Unique Aglycone
AD02187
Formula: C37H58O8
Smiles:
CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)C| HBA: | 8 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.84 |
| AlogP: | 5.11 | Num_rotatable_bonds: | 5 |
| MolWt: | 630.86 | Num_heavy_atoms: | 45 |
| TPSA: | 133.52 | NumAromaticRings: | 0 |
