Glycoside
GD026466
Name:
NoneFormula:
C19H13O5N2Cl3Smiles:
CC(=O)OC[C@@H]1OC(n2c(Cl)c(C#N)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@H]1OAglycone:
COC(C)=O.N#Cc1c(Cl)[nH]c2cc(Cl)c(Cl)cc12Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 7 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.38 |
| AlogP: | 2.66 | Num_rotatable_bonds: | 3 |
| MolWt: | 419.65 | Num_heavy_atoms: | 26 |
| TPSA: | 104.71 | NumAromaticRings: | 2 |
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 |
AD05315
Formula: C12H3N2Cl3
Smiles:
N#Cc1c(Cl)[nH]c2cc(Cl)c(Cl)cc12| HBA: | 2 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 4.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 245.5 | Num_heavy_atoms: | 14 |
| TPSA: | 39.58 | NumAromaticRings: | 2 |
