Glycoside
GD112487
Name:
NoneFormula:
C31H25O7N5SSmiles:
CSc1ncnc2nn([C@H]3O[C@@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)nc12Aglycone:
COC(=O)c1ccccc1.CSc1ncnc2c1=N[N]N=2.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 0 | FractionCSP3: | 0.19 |
| AlogP: | 4.15 | Num_rotatable_bonds: | 9 |
| MolWt: | 611.64 | Num_heavy_atoms: | 44 |
| TPSA: | 144.62 | NumAromaticRings: | 5 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD09292
Formula: C5H4N5S
Smiles:
CSc1ncnc2c1=N[N]N=2| HBA: | 5 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.2 |
| AlogP: | -1.11 | Num_rotatable_bonds: | 1 |
| MolWt: | 166.19 | Num_heavy_atoms: | 11 |
| TPSA: | 64.6 | NumAromaticRings: | 1 |
