Glycoside
GD113030
Name:
NoneFormula:
C45H33O9N5Smiles:
O=C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1Aglycone:
COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 8 |
| HBD: | 0 | FractionCSP3: | 0.11 |
| AlogP: | 6.52 | Num_rotatable_bonds: | 11 |
| MolWt: | 787.79 | Num_heavy_atoms: | 59 |
| TPSA: | 169.11 | NumAromaticRings: | 7 |
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 |
AD44787
Formula: C19H12O2N5
Smiles:
O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1N=C[N]2| HBA: | 7 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.0 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 3 |
| MolWt: | 342.34 | Num_heavy_atoms: | 26 |
| TPSA: | 89.62 | NumAromaticRings: | 3 |
