Glycoside
GD152728
Name:
NoneFormula:
C21H31O8N6Smiles:
CC(C)C(=O)OCC1([N-]N=N)OC(n2ccc(=N)nc2O)C(OC(=[O+])C(C)C)C1OC(=O)C(C)CAglycone:
CC(C)C(=O)O.CC(C)C(O)=[OH+].COC(=O)C(C)C.N=C1C=C[N]C(O)=N1Sugarmoiety:
N=N[N-]C1(CO)OC(O)C(O)O1Other Identifiers
Properties
| HBA: | 14 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.67 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 10 |
| MolWt: | 495.51 | Num_heavy_atoms: | 35 |
| TPSA: | 203.17 | NumAromaticRings: | 1 |
Unique Aglycone
AD00350
Formula: C4H8O2
Smiles:
CC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 1 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01210
Formula: C5H10O2
Smiles:
COC(=O)C(C)C| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.8 |
| AlogP: | 0.82 | Num_rotatable_bonds: | 1 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD45484
Formula: C4H4ON3
Smiles:
N=C1C=C[N]C(O)=N1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.01 | Num_rotatable_bonds: | 0 |
| MolWt: | 110.1 | Num_heavy_atoms: | 8 |
| TPSA: | 70.54 | NumAromaticRings: | 0 |
AD60790
Formula: C4H9O2
Smiles:
CC(C)C(O)=[OH+]| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.75 |
| AlogP: | 0.7 | Num_rotatable_bonds: | 1 |
| MolWt: | 89.11 | Num_heavy_atoms: | 6 |
| TPSA: | 41.63 | NumAromaticRings: | 0 |
