Glycoside
GD122275
Name:
Khaephuoside BFormula:
C28H36O16Smiles:
COc1cc(C(=O)OCC2(O)COC(OC3C(Oc4cc(OC)c(OC)c(OC)c4)OC(CO)C(O)C3O)C2O)ccc1OAglycone:
COC(=O)c1ccc(O)c(OC)c1.COc1cc(O)cc(OC)c1OCSugarmoiety:
OCC1OC(O)C(OC2OCC(O)(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.54 |
| AlogP: | -1.07 | Num_rotatable_bonds: | 12 |
| MolWt: | 628.58 | Num_heavy_atoms: | 44 |
| TPSA: | 221.52 | NumAromaticRings: | 2 |
Unique Aglycone
AD00095
Formula: C9H10O4
Smiles:
COC(=O)c1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.19 | Num_rotatable_bonds: | 2 |
| MolWt: | 182.17 | Num_heavy_atoms: | 13 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD07763
Formula: C9H12O4
Smiles:
COc1cc(O)cc(OC)c1OC| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | 1.42 | Num_rotatable_bonds: | 3 |
| MolWt: | 184.19 | Num_heavy_atoms: | 13 |
| TPSA: | 47.92 | NumAromaticRings: | 1 |
