Glycoside
GD152214
Name:
Buddlejasaponin IiFormula:
C53H86O22Smiles:
CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)C(O)CC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2O)C1OAglycone:
CC1(C)CCC23COC4(C=CC5C6(C)CCC(O)C(C)(CO)C6CCC5(C)C4(C)CC2O)C3C1Sugarmoiety:
CC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 10 |
| HBD: | 13 | FractionCSP3: | 0.96 |
| AlogP: | -1.94 | Num_rotatable_bonds: | 11 |
| MolWt: | 1075.25 | Num_heavy_atoms: | 75 |
| TPSA: | 346.06 | NumAromaticRings: | 0 |
Unique Aglycone
AD00452
Formula: C30H48O4
Smiles:
CC1(C)CCC23COC4(C=CC5C6(C)CCC(O)C(C)(CO)C6CCC5(C)C4(C)CC2O)C3C1| HBA: | 4 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.93 |
| AlogP: | 5.1 | Num_rotatable_bonds: | 1 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 69.92 | NumAromaticRings: | 0 |
