Glycoside
GD120221
Name:
Esperamicin PFormula:
C59H80O22N4S5Smiles:
C=C(OC)C(O)=Nc1cc(OC)c(OC)cc1C(=O)OC1CC(OC2C(=O)C(N=C(O)OC)=C3C(=CCSSSSC)C2(O)C#CC=CC#CC3OC2OC(C)C(NOC3CC(O)C(SC)C(C)O3)C(O)C2OC2CC(OC)C(NC(C)C)CO2)OC(C)C1OAglycone:
C=C(OC)C(O)=Nc1cc(OC)c(OC)cc1C(=O)O.COC(O)=NC1=C2C(=CCSSSSC)C(O)(C#CC=CC#CC2O)C(O)C1=O.COC1CC(O)OCC1NC(C)C.CSC1C(O)CC(ON)OC1CSugarmoiety:
CC1OC(O)C(O)C(O)C1O.CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.63 |
| AlogP: | 4.92 | Num_rotatable_bonds: | 26 |
| MolWt: | 1357.63 | Num_heavy_atoms: | 90 |
| TPSA: | 333.52 | NumAromaticRings: | 1 |
Unique Aglycone
AD02411
Formula: C9H19O3N
Smiles:
COC1CC(O)OCC1NC(C)C| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 189.26 | Num_heavy_atoms: | 13 |
| TPSA: | 50.72 | NumAromaticRings: | 0 |
AD03595
Formula: C7H15O3NS
Smiles:
CSC1C(O)CC(ON)OC1C| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | 0.1 | Num_rotatable_bonds: | 2 |
| MolWt: | 193.27 | Num_heavy_atoms: | 12 |
| TPSA: | 64.71 | NumAromaticRings: | 0 |
AD46429
Formula: C13H15O6N
Smiles:
C=C(OC)C(O)=Nc1cc(OC)c(OC)cc1C(=O)O| HBA: | 7 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.23 |
| AlogP: | 2.15 | Num_rotatable_bonds: | 6 |
| MolWt: | 281.26 | Num_heavy_atoms: | 20 |
| TPSA: | 97.58 | NumAromaticRings: | 1 |
AD48263
Formula: C18H17O6NS4
Smiles:
COC(O)=NC1=C2C(=CCSSSSC)C(O)(C#CC=CC#CC2O)C(O)C1=O| HBA: | 7 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.33 |
| AlogP: | 1.65 | Num_rotatable_bonds: | 6 |
| MolWt: | 471.6 | Num_heavy_atoms: | 29 |
| TPSA: | 119.58 | NumAromaticRings: | 0 |
