Glycoside
GD149776
Name:
5-MethoxyglucobrassicinFormula:
C17H22O10N2S2Smiles:
COc1ccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c2c1Aglycone:
COc1ccc2[nH]cc(CC(S)=NOS(=O)(=O)O)c2c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.47 |
| AlogP: | -0.61 | Num_rotatable_bonds: | 7 |
| MolWt: | 478.5 | Num_heavy_atoms: | 31 |
| TPSA: | 191.13 | NumAromaticRings: | 2 |
Unique Aglycone
AD59875
Formula: C11H12O5N2S2
Smiles:
COc1ccc2[nH]cc(CC(S)=NOS(=O)(=O)O)c2c1| HBA: | 7 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 5 |
| MolWt: | 316.36 | Num_heavy_atoms: | 20 |
| TPSA: | 100.98 | NumAromaticRings: | 2 |
