Glycoside
GD038305
Name:
5'-o-[(r)-{[(7beta,8alpha,9beta,10alpha,13alpha,16beta)-7,16-dihydroxy-18-oxokauran-18-yl]oxy}(hydroxy)phosphoryl]adenosineFormula:
C30H44O10N5PSmiles:
C[C@]1(C(=O)OP(=O)(O)OC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C[C@@H](CC[C@@H]21)[C@](C)(O)C3Aglycone:
COP(=O)(O)OC(=O)C1(C)CCCC2(C)C1CC(O)C13CC(CCC21)C(C)(O)C3.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.8 |
| AlogP: | 1.82 | Num_rotatable_bonds: | 6 |
| MolWt: | 665.68 | Num_heavy_atoms: | 46 |
| TPSA: | 232.6 | NumAromaticRings: | 2 |
Unique Aglycone
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD23956
Formula: C21H35O7P
Smiles:
COP(=O)(O)OC(=O)C1(C)CCCC2(C)C1CC(O)C13CC(CCC21)C(C)(O)C3| HBA: | 7 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.95 |
| AlogP: | 3.41 | Num_rotatable_bonds: | 3 |
| MolWt: | 430.48 | Num_heavy_atoms: | 29 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
