Glycoside
GD013404
Name:
Chrysoeriol-7-O-[2''-O-(5'''-O-Feruloyl)-Beta-D-Apiofuranosyl]-Beta-D-Glu+Formula:
C37H38O18Smiles:
COc1cc(C=CC(=O)OC[C@]2(O)CO[C@H](O[C@@H]3[C@H](Oc4cc(O)c5c(=O)cc(-c6ccc(O)c(OC)c6)oc5c4)O[C@H](CO)[C@H](O)[C@H]3O)[C@H]2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1OSugarmoiety:
OCC1OC(O)C(OC2OCC(O)(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.35 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 12 |
| MolWt: | 770.69 | Num_heavy_atoms: | 55 |
| TPSA: | 273.73 | NumAromaticRings: | 4 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD03755
Formula: C16H12O6
Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.06 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 2 |
| MolWt: | 300.27 | Num_heavy_atoms: | 22 |
| TPSA: | 100.13 | NumAromaticRings: | 3 |
