Glycoside
GD119254
Name:
1-AcetylglucobrassicinFormula:
C18H22O10N2S2Smiles:
CC(=O)n1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21Aglycone:
CC(=O)n1cc(CC(S)=NOS(=O)(=O)O)c2ccccc21Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.44 |
| AlogP: | -0.49 | Num_rotatable_bonds: | 6 |
| MolWt: | 490.51 | Num_heavy_atoms: | 32 |
| TPSA: | 188.11 | NumAromaticRings: | 2 |
Unique Aglycone
AD47744
Formula: C12H12O5N2S2
Smiles:
CC(=O)n1cc(CC(S)=NOS(=O)(=O)O)c2ccccc21| HBA: | 7 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.17 |
| AlogP: | 1.91 | Num_rotatable_bonds: | 4 |
| MolWt: | 328.37 | Num_heavy_atoms: | 21 |
| TPSA: | 97.96 | NumAromaticRings: | 2 |
