Glycoside
GD017369
Name:
SYMPLOCOSOSIDE NFormula:
C56H82O19Smiles:
CCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2ccccc2)C(C)(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@@]3(C)[C@H](O)[C@H](O)[C@@]12COAglycone:
CCC(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21COSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.77 |
| AlogP: | 2.63 | Num_rotatable_bonds: | 13 |
| MolWt: | 1059.25 | Num_heavy_atoms: | 75 |
| TPSA: | 308.89 | NumAromaticRings: | 1 |
Unique Aglycone
AD04974
Formula: C44H64O8
Smiles:
CCC(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO| HBA: | 8 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.73 |
| AlogP: | 6.89 | Num_rotatable_bonds: | 7 |
| MolWt: | 720.99 | Num_heavy_atoms: | 52 |
| TPSA: | 133.52 | NumAromaticRings: | 1 |
