Glycoside
GD127101
Name:
4-{[6-({3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyloxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxybenzoic acidFormula:
C32H36O13Smiles:
CCc1cccc(CCOc2cc(C(=O)OCC3OC(Oc4ccc(C(=O)O)cc4OC)C(O)C(O)C3O)cc(OC)c2O)c1Aglycone:
CCc1cccc(CCOc2cc(C(=O)OC)cc(OC)c2O)c1.COc1cc(C(=O)O)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.38 |
| AlogP: | 2.33 | Num_rotatable_bonds: | 13 |
| MolWt: | 628.63 | Num_heavy_atoms: | 45 |
| TPSA: | 190.67 | NumAromaticRings: | 3 |
Unique Aglycone
AD08832
Formula: C8H8O4
Smiles:
COc1cc(C(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 1.1 | Num_rotatable_bonds: | 2 |
| MolWt: | 168.15 | Num_heavy_atoms: | 12 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD51456
Formula: C19H22O5
Smiles:
CCc1cccc(CCOc2cc(C(=O)OC)cc(OC)c2O)c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.32 |
| AlogP: | 3.37 | Num_rotatable_bonds: | 7 |
| MolWt: | 330.38 | Num_heavy_atoms: | 24 |
| TPSA: | 64.99 | NumAromaticRings: | 2 |
