Glycoside
GD021631
Name:
NoneFormula:
C29H35O5N6SSmiles:
C[S+](CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1Aglycone:
C[S+](C)CCC(N)C(=O)O.Nc1ncnc2c1N=C[N]2.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.38 |
| AlogP: | 2.53 | Num_rotatable_bonds: | 13 |
| MolWt: | 579.7 | Num_heavy_atoms: | 41 |
| TPSA: | 160.63 | NumAromaticRings: | 4 |
Unique Aglycone
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
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 |
AD02376
Formula: C6H14O2NS
Smiles:
C[S+](C)CCC(N)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.83 |
| AlogP: | -0.33 | Num_rotatable_bonds: | 4 |
| MolWt: | 164.25 | Num_heavy_atoms: | 10 |
| TPSA: | 63.32 | NumAromaticRings: | 0 |
