Glycoside
GD004889
Name:
NoneFormula:
C46H62O16N4F6PClSmiles:
CCCCCCCCCCCCCCC(OP(=O)(O)OC1OC(C(N)=O)C(OC)C(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1OC1OC(CO)C(O)C(O)C1NC(=O)c1cccc(C(F)(F)F)c1)C(=O)OAglycone:
CCCCCCCCCCCCCCC(OP(=O)(O)O)C(=O)O.NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.NC(=O)c1cccc(C(F)(F)F)c1Sugarmoiety:
COC1C(C(N)=O)OC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.64 |
| AlogP: | 6.39 | Num_rotatable_bonds: | 27 |
| MolWt: | 1095.42 | Num_heavy_atoms: | 73 |
| TPSA: | 303.99 | NumAromaticRings: | 2 |
Unique Aglycone
AD04214
Formula: C16H33O6P
Smiles:
CCCCCCCCCCCCCCC(OP(=O)(O)O)C(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.94 |
| AlogP: | 4.64 | Num_rotatable_bonds: | 16 |
| MolWt: | 352.41 | Num_heavy_atoms: | 23 |
| TPSA: | 104.06 | NumAromaticRings: | 0 |
AD04215
Formula: C9H6ON2F3Cl
Smiles:
NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 2.85 | Num_rotatable_bonds: | 1 |
| MolWt: | 238.6 | Num_heavy_atoms: | 15 |
| TPSA: | 55.12 | NumAromaticRings: | 1 |
AD04216
Formula: C8H6ONF3
Smiles:
NC(=O)c1cccc(C(F)(F)F)c1| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 1.8 | Num_rotatable_bonds: | 1 |
| MolWt: | 189.14 | Num_heavy_atoms: | 13 |
| TPSA: | 43.09 | NumAromaticRings: | 1 |
