Glycoside
GD004590
Name:
NoneFormula:
C33H27O7N7Smiles:
CN(N)c1nnnc2c1c(C#N)cn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1Aglycone:
CN(N)c1nnnc2c1C(C#N)=C[N]2.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 9 |
| MolWt: | 633.62 | Num_heavy_atoms: | 47 |
| TPSA: | 184.78 | 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 |
AD03987
Formula: C7H6N7
Smiles:
CN(N)c1nnnc2c1C(C#N)=C[N]2| HBA: | 7 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.14 |
| AlogP: | -0.7 | Num_rotatable_bonds: | 1 |
| MolWt: | 188.17 | Num_heavy_atoms: | 14 |
| TPSA: | 105.82 | NumAromaticRings: | 1 |
