Glycoside
GD014269
Name:
ANTIBIOTICFormula:
C28H44O24N4P3ISmiles:
CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@@H]2OC(n3cc(I)c(=O)[nH]c3=O)[C@H](O)[C@H]2O)OC(CO)C(O)C1O[C@H](C)C(=O)N[C@H](C)P(=O)(O)CC(CCC(=O)O)C(=O)OAglycone:
CC(O)C(=O)NC(C)P(=O)(O)CC(CCC(=O)O)C(=O)O.COP(=O)(O)OP(=O)(O)O.O=c1[nH]cc(I)c(=O)[nH]1Sugarmoiety:
CC(=O)NC1OOC(CO)C(O)C1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 3 |
| HBD: | 12 | FractionCSP3: | 0.71 |
| AlogP: | -3.33 | Num_rotatable_bonds: | 21 |
| MolWt: | 1040.49 | Num_heavy_atoms: | 60 |
| TPSA: | 435.86 | NumAromaticRings: | 1 |
Unique Aglycone
AD00305
Formula: CH6O7P2
Smiles:
COP(=O)(O)OP(=O)(O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.0 | Num_heavy_atoms: | 10 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
AD00569
Formula: C4H3O2N2I
Smiles:
O=c1[nH]cc(I)c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.33 | Num_rotatable_bonds: | 0 |
| MolWt: | 237.98 | Num_heavy_atoms: | 9 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD04740
Formula: C11H20O8NP
Smiles:
CC(O)C(=O)NC(C)P(=O)(O)CC(CCC(=O)O)C(=O)O| HBA: | 9 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.73 |
| AlogP: | -0.33 | Num_rotatable_bonds: | 9 |
| MolWt: | 325.25 | Num_heavy_atoms: | 21 |
| TPSA: | 161.23 | NumAromaticRings: | 0 |
