Glycoside
GD118604
Name:
Scabiosaponin JFormula:
C59H96O27Smiles:
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6C(O)C(C)(C)CCC6(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC45C)C3(C)C)OCC(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1OSugarmoiety:
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 10 |
| HBD: | 16 | FractionCSP3: | 0.95 |
| AlogP: | -3.57 | Num_rotatable_bonds: | 13 |
| MolWt: | 1237.39 | Num_heavy_atoms: | 86 |
| TPSA: | 433.05 | NumAromaticRings: | 0 |
Unique Aglycone
AD01792
Formula: C30H48O4
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1O| HBA: | 4 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 6.2 | Num_rotatable_bonds: | 1 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
Sugarmoiety
SD01925
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O