Glycoside
GD120164
Name:
Polygalacin DFormula:
C57H92O28Smiles:
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2(O)OCC(O)(CO)C2O)C1OAglycone:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2(O)OCC(O)(CO)C2O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 10 |
| HBD: | 17 | FractionCSP3: | 0.95 |
| AlogP: | -5.03 | Num_rotatable_bonds: | 13 |
| MolWt: | 1225.34 | Num_heavy_atoms: | 85 |
| TPSA: | 453.28 | NumAromaticRings: | 0 |
Unique Aglycone
AD10010
Formula: C30H48O6
Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 6 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.9 |
| AlogP: | 4.15 | Num_rotatable_bonds: | 2 |
| MolWt: | 504.71 | Num_heavy_atoms: | 36 |
| TPSA: | 118.22 | NumAromaticRings: | 0 |
Sugarmoiety
SD05567
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2(O)OCC(O)(CO)C2O)C1O.OCC1OC(O)C(O)C(O)C1O