Glycoside
GD138903
Name:
Caratuberside FFormula:
C57H86O22Smiles:
COC1CC(OC2CCC3(C)C4CC(OC(=O)c5ccccc5)C5(C)C(C(C)OC(C)=O)CCC5(O)C4C=CC3(O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1Aglycone:
CC(=O)OC(C)C1CCC2(O)C3C=CC4(O)CC(O)CCC4(C)C3CC(OC(=O)c3ccccc3)C12CSugarmoiety:
COC1CC(O)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1Other Identifiers
Properties
| HBA: | 22 | RingCount: | 9 |
| HBD: | 7 | FractionCSP3: | 0.82 |
| AlogP: | 2.2 | Num_rotatable_bonds: | 16 |
| MolWt: | 1123.29 | Num_heavy_atoms: | 79 |
| TPSA: | 295.74 | NumAromaticRings: | 1 |
Unique Aglycone
AD55790
Formula: C30H40O7
Smiles:
CC(=O)OC(C)C1CCC2(O)C3C=CC4(O)CC(O)CCC4(C)C3CC(OC(=O)c3ccccc3)C12C| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.67 |
| AlogP: | 3.8 | Num_rotatable_bonds: | 4 |
| MolWt: | 512.64 | Num_heavy_atoms: | 37 |
| TPSA: | 113.29 | NumAromaticRings: | 1 |
