Glycoside
GD122587
Name:
2-(4-hydroxy-3-methoxyphenyl)-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetonitrileFormula:
C21H29O13NSmiles:
COc1cc(C(C#N)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)ccc1OAglycone:
COc1cc(C(O)C#N)ccc1OSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.67 |
| AlogP: | -3.39 | Num_rotatable_bonds: | 8 |
| MolWt: | 503.46 | Num_heavy_atoms: | 35 |
| TPSA: | 231.78 | NumAromaticRings: | 1 |
Unique Aglycone
AD49411
Formula: C9H9O3N
Smiles:
COc1cc(C(O)C#N)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 0.96 | Num_rotatable_bonds: | 2 |
| MolWt: | 179.18 | Num_heavy_atoms: | 13 |
| TPSA: | 73.48 | NumAromaticRings: | 1 |
