Glycoside
GD038832
Name:
4-(n,n-dimethylamino)cinnamoyl-coaFormula:
C32H47O17N8P3SSmiles:
CN(C)c1ccc(C=CC(=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](n3cnc4c(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=Cc1ccc(N(C)C)cc1.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.5 |
| AlogP: | 0.44 | Num_rotatable_bonds: | 22 |
| MolWt: | 940.76 | Num_heavy_atoms: | 61 |
| TPSA: | 366.87 | 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 |
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD24158
Formula: C23H37O11N3P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(N(C)C)cc1| HBA: | 14 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.52 |
| AlogP: | 1.92 | Num_rotatable_bonds: | 17 |
| MolWt: | 625.57 | Num_heavy_atoms: | 40 |
| TPSA: | 201.03 | NumAromaticRings: | 1 |
