Glycoside
GD141333
Name:
6-hydroxyl-paulinoneFormula:
C18H20O11N2SSmiles:
CC=C(N=C=S)C(=O)OC1C(CO)OC(C2(O)CC(=O)C(N)=C(C(=O)O)C2=O)C(O)C1OAglycone:
CC=C(N=C=S)C(=O)O.NC1=C(C(=O)O)C(=O)C(O)CC1=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.5 |
| AlogP: | -3.04 | Num_rotatable_bonds: | 6 |
| MolWt: | 472.43 | Num_heavy_atoms: | 32 |
| TPSA: | 226.27 | NumAromaticRings: | 0 |
Unique Aglycone
AD03772
Formula: C7H7O5N
Smiles:
NC1=C(C(=O)O)C(=O)C(O)CC1=O| HBA: | 6 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.29 |
| AlogP: | -1.81 | Num_rotatable_bonds: | 1 |
| MolWt: | 185.13 | Num_heavy_atoms: | 13 |
| TPSA: | 117.69 | NumAromaticRings: | 0 |
AD18211
Formula: C5H5O2NS
Smiles:
CC=C(N=C=S)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.2 |
| AlogP: | 1.08 | Num_rotatable_bonds: | 2 |
| MolWt: | 143.17 | Num_heavy_atoms: | 9 |
| TPSA: | 49.66 | NumAromaticRings: | 0 |
