Glycoside
GD145902
Name:
Pursaethoside AFormula:
C59H95O25NSmiles:
CC(O)=NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5OC5OCC(O)(CO)C5O)CCC34C)C2(C)C)OC(COC2OCC(O)C(O)C2O)C(O)C1OC1OCC(O)C(O)C1OAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1Sugarmoiety:
CC(O)=NC1C(O)OC(COC2OCC(O)C(O)C2O)C(O)C1OC1OCC(O)C(O)C1O.OCC1OC(O)C(OC2OCC(O)(CO)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 10 |
| HBD: | 14 | FractionCSP3: | 0.93 |
| AlogP: | -1.31 | Num_rotatable_bonds: | 14 |
| MolWt: | 1218.39 | Num_heavy_atoms: | 85 |
| TPSA: | 404.95 | NumAromaticRings: | 0 |
Unique Aglycone
AD00086
Formula: C30H48O3
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.71 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
Sugarmoiety
SD04657
CC(O)=NC1C(O)OC(COC2OCC(O)C(O)C2O)C(O)C1OC1OCC(O)C(O)C1O.OCC1OC(O)C(OC2OCC(O)(CO)C2O)C(O)C1O