Glycoside
GD033759
Name:
Colocynthoside AFormula:
C38H54O14Smiles:
CC(=O)OC(C)(C)C=CC(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](C=C(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12CAglycone:
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3C(O)C=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12CSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.74 |
| AlogP: | 0.42 | Num_rotatable_bonds: | 8 |
| MolWt: | 734.84 | Num_heavy_atoms: | 52 |
| TPSA: | 237.58 | NumAromaticRings: | 0 |
Unique Aglycone
AD21525
Formula: C32H44O9
Smiles:
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3C(O)C=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C| HBA: | 9 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.69 |
| AlogP: | 3.16 | Num_rotatable_bonds: | 5 |
| MolWt: | 572.7 | Num_heavy_atoms: | 41 |
| TPSA: | 158.43 | NumAromaticRings: | 0 |
