Glycoside
GD018936
Name:
CASTANOPSININ AFormula:
C50H64O19Smiles:
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H]6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC[C@@]6(CO)[C@H]5CC[C@]43C)[C@H]2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OCC6(CO)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.66 |
| AlogP: | 3.35 | Num_rotatable_bonds: | 4 |
| MolWt: | 969.04 | Num_heavy_atoms: | 69 |
| TPSA: | 330.89 | NumAromaticRings: | 2 |
Unique Aglycone
AD11921
Formula: C44H54O14
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OCC6(CO)C5CCC43C)C2C1| HBA: | 14 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.61 |
| AlogP: | 6.09 | Num_rotatable_bonds: | 2 |
| MolWt: | 806.9 | Num_heavy_atoms: | 58 |
| TPSA: | 251.74 | NumAromaticRings: | 2 |
