Glycoside
GD120065
Name:
Isoscoparin 2''-O-FerulateFormula:
C32H30O14Smiles:
COc1cc(C=CC(=O)OC2C(c3c(O)cc4oc(-c5ccc(O)c(OC)c5)cc(=O)c4c3O)OC(CO)C(O)C2O)ccc1OAglycone:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.25 |
| AlogP: | 2.08 | Num_rotatable_bonds: | 8 |
| MolWt: | 638.58 | Num_heavy_atoms: | 46 |
| TPSA: | 225.81 | NumAromaticRings: | 4 |
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 |
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 |
