Glycoside
GD115299
Name:
2-(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)acetonitrileFormula:
C21H29O12NSmiles:
COc1cc(CC#N)ccc1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
COc1cc(CC#N)ccc1OSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.67 |
| AlogP: | -3.24 | Num_rotatable_bonds: | 8 |
| MolWt: | 487.46 | Num_heavy_atoms: | 34 |
| TPSA: | 211.55 | NumAromaticRings: | 1 |
Unique Aglycone
AD45584
Formula: C9H9O2N
Smiles:
COc1cc(CC#N)ccc1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 2 |
| MolWt: | 163.18 | Num_heavy_atoms: | 12 |
| TPSA: | 53.25 | NumAromaticRings: | 1 |
