Glycoside
GD151046
Name:
Paulomycin DFormula:
C31H40O17N2SSmiles:
CC=C(N=C=S)C(=O)OC1C(COC(C)=O)OC(C2(O)CC(=O)C(=N)C(C(=O)O)=C2O)C(O)C1OC1CC(OC)C(O)(C(C)OC(C)=O)C(C)O1Aglycone:
CC=C(N=C=S)C(=O)O.CCOC(C)=O.COC(C)=O.N=C1C(=O)CC(O)C(O)=C1C(=O)OSugarmoiety:
COC1CC(OC2C(O)OOC(O)C2O)OC(C)C1(O)OCOther Identifiers
Properties
| HBA: | 19 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.65 |
| AlogP: | -0.57 | Num_rotatable_bonds: | 12 |
| MolWt: | 744.73 | Num_heavy_atoms: | 51 |
| TPSA: | 287.32 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | 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 |
AD38151
Formula: C4H8O2
Smiles:
CCOC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.75 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 1 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD46062
Formula: C7H7O5N
Smiles:
N=C1C(=O)CC(O)C(O)=C1C(=O)O| HBA: | 6 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.29 |
| AlogP: | -0.76 | Num_rotatable_bonds: | 1 |
| MolWt: | 185.13 | Num_heavy_atoms: | 13 |
| TPSA: | 118.68 | NumAromaticRings: | 0 |
