Glycoside
GD031140
Name:
PINORESINOL-4'-O-[3',6'-O-(E)-DIFERULOYL]-BETA-D-GLUCOPYRANOSIDEFormula:
C46H48O17Smiles:
COc1cc(C=CC(=O)OC[C@@H]2O[C@H](Oc3ccc([C@@H]4OC[C@@H]5[C@H]4CO[C@H]5c4ccc(O)c(OC)c4)cc3OC)[C@H](O)[C@H](OC(=O)C=Cc3ccc(O)c(OC)c3)[C@H]2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(C2OCC3C(c4ccc(O)c(OC)c4)OCC23)ccc1O.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.35 |
| AlogP: | 4.62 | Num_rotatable_bonds: | 15 |
| MolWt: | 872.87 | Num_heavy_atoms: | 63 |
| TPSA: | 227.59 | 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 |
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 |
AD02760
Formula: C20H22O6
Smiles:
COc1cc(C2OCC3C(c4ccc(O)c(OC)c4)OCC23)ccc1O| HBA: | 6 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.4 |
| AlogP: | 3.19 | Num_rotatable_bonds: | 4 |
| MolWt: | 358.39 | Num_heavy_atoms: | 26 |
| TPSA: | 77.38 | NumAromaticRings: | 2 |
