Glycoside
GD113859
Name:
NoneFormula:
C40H36O9N2SSmiles:
CCOC(=O)C1=C(C)N([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C(=S)N[C@@H]1c1ccccc1Aglycone:
CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.23 |
| AlogP: | 5.79 | Num_rotatable_bonds: | 11 |
| MolWt: | 720.8 | Num_heavy_atoms: | 52 |
| TPSA: | 129.7 | NumAromaticRings: | 4 |
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 |
AD08139
Formula: C14H16O2N2S
Smiles:
CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1| HBA: | 4 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.29 |
| AlogP: | 2.04 | Num_rotatable_bonds: | 3 |
| MolWt: | 276.36 | Num_heavy_atoms: | 19 |
| TPSA: | 50.36 | NumAromaticRings: | 1 |
