Glycoside
GD010561
Name:
BRUCEANTINOSIDE AFormula:
C34H46O16Smiles:
COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5[C@H](C)C(=O)C(O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)=C[C@@]5(C)[C@H]3[C@H](O)[C@H]1O)OC(=O)[C@H](OC(=O)C=C(C)C(C)C)[C@H]24Aglycone:
COC(=O)C12OCC34C(CC5C(C)C(=O)C(O)=CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.76 |
| AlogP: | -1.73 | Num_rotatable_bonds: | 7 |
| MolWt: | 710.73 | Num_heavy_atoms: | 50 |
| TPSA: | 245.04 | NumAromaticRings: | 0 |
Unique Aglycone
AD08138
Formula: C28H36O11
Smiles:
COC(=O)C12OCC34C(CC5C(C)C(=O)C(O)=CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24| HBA: | 11 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.71 |
| AlogP: | 1.01 | Num_rotatable_bonds: | 4 |
| MolWt: | 548.59 | Num_heavy_atoms: | 39 |
| TPSA: | 165.89 | NumAromaticRings: | 0 |
