Glycoside
GD116604
Name:
Supinanitriloside DFormula:
C18H23O10NSmiles:
CC(C#N)C(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1OAglycone:
CC(O)C(C)C#N.COC(=O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.56 |
| AlogP: | -0.67 | Num_rotatable_bonds: | 6 |
| MolWt: | 413.38 | Num_heavy_atoms: | 29 |
| TPSA: | 189.93 | NumAromaticRings: | 1 |
Unique Aglycone
AD00121
Formula: C8H8O5
Smiles:
COC(=O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
AD25080
Formula: C5H9ON
Smiles:
CC(O)C(C)C#N| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 0.53 | Num_rotatable_bonds: | 1 |
| MolWt: | 99.13 | Num_heavy_atoms: | 7 |
| TPSA: | 44.02 | NumAromaticRings: | 0 |
