Glycoside
GD002258
Name:
SIMMONDSIN 2'-FERULATEFormula:
C26H33O12NSmiles:
COc1cc(C=CC(=O)O[C@@H]2[C@H](O[C@@H]3C[C@H](OC)[C@H](OC)[C@H](O)C3=CC#N)O[C@H](CO)[C@H](O)[C@H]2O)ccc1OAglycone:
COC1CC(O)C(=CC#N)C(O)C1OC.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.54 |
| AlogP: | -0.61 | Num_rotatable_bonds: | 9 |
| MolWt: | 551.55 | Num_heavy_atoms: | 39 |
| TPSA: | 197.39 | NumAromaticRings: | 1 |
Unique Aglycone
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD02177
Formula: C10H15O4N
Smiles:
COC1CC(O)C(=CC#N)C(O)C1OC| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.7 |
| AlogP: | -0.41 | Num_rotatable_bonds: | 2 |
| MolWt: | 213.23 | Num_heavy_atoms: | 15 |
| TPSA: | 82.71 | NumAromaticRings: | 0 |
