Glycoside
GD002880
Name:
NoneFormula:
C22H30O8N5BrSmiles:
CC(C)C(=O)OCC1OC(n2c(Br)nc3c(=O)[nH]c(N)nc32)C(OC(=O)C(C)C)C1OC(=O)C(C)CAglycone:
CC(C)C(=O)O.CC(C)C(=O)O.COC(=O)C(C)C.Nc1nc2c(c(=O)[nH]1)N=C(Br)[N]2Sugarmoiety:
OCC1OC(O)C(O)O1Other Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.64 |
| AlogP: | 1.7 | Num_rotatable_bonds: | 8 |
| MolWt: | 572.41 | Num_heavy_atoms: | 36 |
| TPSA: | 177.72 | NumAromaticRings: | 2 |
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 |
AD02692
Formula: C5H3ON5Br
Smiles:
Nc1nc2c(c(=O)[nH]1)N=C(Br)[N]2| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.02 | Num_rotatable_bonds: | 0 |
| MolWt: | 229.02 | Num_heavy_atoms: | 12 |
| TPSA: | 98.23 | NumAromaticRings: | 1 |
