Glycoside
GD017292
Name:
BUPLEUROSIDE XIIFormula:
C48H78O19Smiles:
C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OC3CC[C@]4(C)C(CC[C@]5(C)C4C=CC4=C6C[C@](C)(CO)CC[C@@]6(CO)[C@H](O)C[C@]45C)[C@@]3(C)CO)O[C@@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1OAglycone:
CC1(CO)CCC2(CO)C(=C3C=CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC2O)C1Sugarmoiety:
CC1OC(OC2C(O)C(O)OC(COC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.92 |
| AlogP: | -1.52 | Num_rotatable_bonds: | 11 |
| MolWt: | 959.13 | Num_heavy_atoms: | 67 |
| TPSA: | 318.37 | NumAromaticRings: | 0 |
Unique Aglycone
AD12353
Formula: C30H48O5
Smiles:
CC1(CO)CCC2(CO)C(=C3C=CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC2O)C1| HBA: | 5 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.87 |
| AlogP: | 3.98 | Num_rotatable_bonds: | 3 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
