Glycoside
GD009586
Name:
ESPERAMICIN A1Formula:
C59H80O22N4S4Smiles:
C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O[C@@H]1C[C@H](O[C@@H]2C(=O)C(NC(=O)OC)=C3C(=CCSSSC)[C@@]2(O)C#CC=CC#C[C@H]3O[C@@H]2O[C@H](C)[C@H](NO[C@@H]3C[C@H](O)[C@H](SC)[C@H](C)O3)[C@H](O)[C@H]2O[C@@H]2C[C@H](OC)[C@H](NC(C)C)CO2)O[C@H](C)[C@H]1OAglycone:
C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O.COC(=O)NC1=C2C(=CCSSSC)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: | 3.42 | Num_rotatable_bonds: | 25 |
| MolWt: | 1325.56 | Num_heavy_atoms: | 89 |
| TPSA: | 326.54 | 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 |
AD03593
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: | 1.5 | Num_rotatable_bonds: | 6 |
| MolWt: | 281.26 | Num_heavy_atoms: | 20 |
| TPSA: | 94.09 | NumAromaticRings: | 1 |
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 |
AD07504
Formula: C18H17O6NS3
Smiles:
COC(=O)NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)C(O)C1=O| HBA: | 7 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.33 |
| AlogP: | 0.79 | Num_rotatable_bonds: | 5 |
| MolWt: | 439.54 | Num_heavy_atoms: | 28 |
| TPSA: | 116.09 | NumAromaticRings: | 0 |
