Glycoside
GD105015
Name:
NoneFormula:
C22H30O7N4SSmiles:
CCCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCCAglycone:
CCCC(=O)O.CCCC(=O)O.CCCC(=O)OC.S=c1[nH]cnc2c1N=C[N]2Sugarmoiety:
OCC1OC(O)C(O)O1Other Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.64 |
| AlogP: | 3.15 | Num_rotatable_bonds: | 11 |
| MolWt: | 494.57 | Num_heavy_atoms: | 34 |
| TPSA: | 134.63 | NumAromaticRings: | 2 |
Unique Aglycone
AD00922
Formula: C4H8O2
Smiles:
CCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.87 | Num_rotatable_bonds: | 2 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01168
Formula: C5H10O2
Smiles:
CCCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.8 |
| AlogP: | 0.96 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD25255
Formula: C5H3N4S
Smiles:
S=c1[nH]cnc2c1N=C[N]2| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.05 | Num_rotatable_bonds: | 0 |
| MolWt: | 151.17 | Num_heavy_atoms: | 10 |
| TPSA: | 55.14 | NumAromaticRings: | 1 |
