Glycoside
GD134892
Name:
3'-Demethoxyl-Paulomycin AFormula:
C33H44O17N2SSmiles:
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(O)C(O)(C(C)OC(=O)C(C)CC)C(C)O1Aglycone:
CC=C(N=C=S)C(=O)O.CCOC(=O)C(C)CC.COC(C)=O.N=C1C(=O)CC(O)C(O)=C1C(=O)OSugarmoiety:
CC1OC(OC2C(O)C(O)OC(O)C2O)CC(O)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.67 |
| AlogP: | -0.19 | Num_rotatable_bonds: | 13 |
| MolWt: | 772.78 | Num_heavy_atoms: | 53 |
| TPSA: | 298.32 | 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 |
AD03771
Formula: C7H14O2
Smiles:
CCOC(=O)C(C)CC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.86 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 3 |
| MolWt: | 130.19 | Num_heavy_atoms: | 9 |
| 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 |
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 |
