Glycoside
GD003592
Name:
GlucobrassicinFormula:
C16H20O9N2S2Smiles:
O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OAglycone:
O=S(=O)(O)ON=C(S)Cc1c[nH]c2ccccc12Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.44 |
| AlogP: | -0.62 | Num_rotatable_bonds: | 6 |
| MolWt: | 448.48 | Num_heavy_atoms: | 29 |
| TPSA: | 181.9 | NumAromaticRings: | 2 |
Unique Aglycone
AD03248
Formula: C10H10O4N2S2
Smiles:
O=S(=O)(O)ON=C(S)Cc1c[nH]c2ccccc12| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.77 | Num_rotatable_bonds: | 4 |
| MolWt: | 286.33 | Num_heavy_atoms: | 18 |
| TPSA: | 91.75 | NumAromaticRings: | 2 |
