Glycoside
GD122869
Name:
3,4,5-trimethoxy-1-[methoxy(oxo)methane]cyclohexylFormula:
C42H50O24Smiles:
COc1cc(C(=O)OCC2OC(OCC3OC(OC4=C(c5ccc(O)c(O)c5)[OH+]C5=CC(O)=C[C](O)C5=C4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1OCAglycone:
COC(=O)c1cc(OC)c(OC)c(OC)c1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.48 |
| AlogP: | -1.96 | Num_rotatable_bonds: | 14 |
| MolWt: | 938.84 | Num_heavy_atoms: | 66 |
| TPSA: | 364.93 | NumAromaticRings: | 2 |
Unique Aglycone
AD09743
Formula: C11H14O5
Smiles:
COC(=O)c1cc(OC)c(OC)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.36 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 4 |
| MolWt: | 226.23 | Num_heavy_atoms: | 16 |
| TPSA: | 53.99 | NumAromaticRings: | 1 |
AD45227
Formula: C15H13O6
Smiles:
OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
