Glycoside
GD111348
Name:
NoneFormula:
C26H23O10NCl2S2Smiles:
CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=OAglycone:
COC(C)=O.O=C1NC(=S)SC1=Cc1ccc(Cl)cc1ClSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.42 |
| AlogP: | 3.28 | Num_rotatable_bonds: | 7 |
| MolWt: | 620.49 | Num_heavy_atoms: | 39 |
| TPSA: | 134.74 | NumAromaticRings: | 1 |
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 |
AD44706
Formula: C12H5ONCl2S2
Smiles:
O=C1NC(=S)SC1=Cc1ccc(Cl)cc1Cl| HBA: | 2 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 3.48 | Num_rotatable_bonds: | 1 |
| MolWt: | 290.2 | Num_heavy_atoms: | 16 |
| TPSA: | 29.1 | NumAromaticRings: | 1 |
