Glycoside
GD111201
Name:
NoneFormula:
C39H29O11N5Smiles:
O=C(CN1C(=O)c2ccccc2C1=O)Nc1cnn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)n1Aglycone:
COC(=O)c1ccccc1.O=C(CN1C(=O)c2ccccc2C1=O)Nc1cn[nH]c(=O)n1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 1 | FractionCSP3: | 0.15 |
| AlogP: | 3.08 | Num_rotatable_bonds: | 11 |
| MolWt: | 743.69 | Num_heavy_atoms: | 55 |
| TPSA: | 202.39 | 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 |
AD44689
Formula: C13H9O4N5
Smiles:
O=C(CN1C(=O)c2ccccc2C1=O)Nc1cn[nH]c(=O)n1| HBA: | 9 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.08 |
| AlogP: | -0.6 | Num_rotatable_bonds: | 3 |
| MolWt: | 299.25 | Num_heavy_atoms: | 22 |
| TPSA: | 125.12 | NumAromaticRings: | 2 |
