Glycoside
GD149258
Name:
Paldimycin AFormula:
C44H64O23N4S3Smiles:
CCC(C)C(=O)OC(C)C1(O)C(C)OC(OC2C(O)C(C3(O)CC(=O)C(N)=C(C(=O)O)C3=O)OC(COC(C)=O)C2OC(=O)C(N=C(S)SCC(N=C(C)O)C(=O)O)C(C)SCC(N=C(C)O)C(=O)O)CC1OCAglycone:
CC(O)=NC(CSC(S)=NC(C(=O)O)C(C)SCC(N=C(C)O)C(=O)O)C(=O)O.CCOC(=O)C(C)CC.COC(C)=O.NC1=C(C(=O)O)C(=O)C(O)CC1=OSugarmoiety:
COC1CC(OC2C(O)C(O)OC(O)C2O)OC(C)C1(O)OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.7 |
| AlogP: | -0.23 | Num_rotatable_bonds: | 24 |
| MolWt: | 1113.2 | Num_heavy_atoms: | 74 |
| TPSA: | 426.11 | 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 |
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 |
AD59693
Formula: C15H23O8N3S3
Smiles:
CC(O)=NC(CSC(S)=NC(C(=O)O)C(C)SCC(N=C(C)O)C(=O)O)C(=O)O| HBA: | 11 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.6 |
| AlogP: | 1.44 | Num_rotatable_bonds: | 12 |
| MolWt: | 469.56 | Num_heavy_atoms: | 29 |
| TPSA: | 189.44 | NumAromaticRings: | 0 |
