Glycoside
GD040019
Name:
(r)-ibuprofenoyl-coenzyme aFormula:
C34H53O17N7P3SSmiles:
CC(C)Cc1ccc([C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H]([n+]3c[nH]c4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)cc1Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)c1ccc(CC(C)C)cc1.Nc1ncnc2[nH+]c[nH]c12.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.59 |
| AlogP: | 1.09 | Num_rotatable_bonds: | 23 |
| MolWt: | 956.82 | Num_heavy_atoms: | 62 |
| TPSA: | 365.48 | NumAromaticRings: | 3 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD22637
Formula: C25H42O11N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)c1ccc(CC(C)C)cc1| HBA: | 13 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.64 |
| AlogP: | 3.14 | Num_rotatable_bonds: | 18 |
| MolWt: | 640.63 | Num_heavy_atoms: | 41 |
| TPSA: | 197.79 | NumAromaticRings: | 1 |
AD24482
Formula: C5H6N5
Smiles:
Nc1ncnc2[nH+]c[nH]c12| HBA: | 5 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 136.14 | Num_heavy_atoms: | 10 |
| TPSA: | 81.73 | NumAromaticRings: | 2 |
