Glycoside
GD116121
Name:
U-77,803Formula:
C33H46O17N2S2Smiles:
COC1CC(OC2C(O)C(C3(O)CC(=O)C(=N)C(C(=O)O)=C3O)OC(COC(C)=O)C2OC(=O)C2N=C(S)SC2C)OC(C)C1(O)C(C)OC(=O)C(C)CAglycone:
CC1SC(S)=NC1C(=O)O.CCOC(=O)C(C)C.COC(C)=O.N=C1C(=O)CC(O)C(O)=C1C(=O)OSugarmoiety:
COC1CC(OC2C(O)C(O)OC(O)C2O)OC(C)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.73 |
| AlogP: | -0.15 | Num_rotatable_bonds: | 12 |
| MolWt: | 806.86 | Num_heavy_atoms: | 54 |
| TPSA: | 287.32 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD05931
Formula: C6H12O2
Smiles:
CCOC(=O)C(C)C| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 2 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD46061
Formula: C5H7O2NS2
Smiles:
CC1SC(S)=NC1C(=O)O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.6 |
| AlogP: | 0.86 | Num_rotatable_bonds: | 1 |
| MolWt: | 177.25 | Num_heavy_atoms: | 10 |
| TPSA: | 49.66 | NumAromaticRings: | 0 |
AD46062
Formula: C7H7O5N
Smiles:
N=C1C(=O)CC(O)C(O)=C1C(=O)O| HBA: | 6 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.29 |
| AlogP: | -0.76 | Num_rotatable_bonds: | 1 |
| MolWt: | 185.13 | Num_heavy_atoms: | 13 |
| TPSA: | 118.68 | NumAromaticRings: | 0 |
