(2S,3R)-3-hydroxy-3-methyl-1-(3-methylbutyl)-2-[(E,4R)-4-methylhex-2-en-2-yl]-5-propanoyl-2H-pyridin-4-one
| Internal ID | ef19a4c2-6651-4396-bbeb-a7c6273fffd7 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | (2S,3R)-3-hydroxy-3-methyl-1-(3-methylbutyl)-2-[(E,4R)-4-methylhex-2-en-2-yl]-5-propanoyl-2H-pyridin-4-one |
| SMILES (Canonical) | CCC(C)C=C(C)C1C(C(=O)C(=CN1CCC(C)C)C(=O)CC)(C)O |
| SMILES (Isomeric) | CC[C@@H](C)/C=C(\C)/[C@H]1[C@@](C(=O)C(=CN1CCC(C)C)C(=O)CC)(C)O |
| InChI | InChI=1S/C21H35NO3/c1-8-15(5)12-16(6)19-21(7,25)20(24)17(18(23)9-2)13-22(19)11-10-14(3)4/h12-15,19,25H,8-11H2,1-7H3/b16-12+/t15-,19+,21-/m1/s1 |
| InChI Key | QBQYFCPQNQEGCP-FHNCZURYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H35NO3 |
| Molecular Weight | 349.50 g/mol |
| Exact Mass | 349.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 57.60 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (2S,3R)-3-hydroxy-3-methyl-1-(3-methylbutyl)-2-[(E,4R)-4-methylhex-2-en-2-yl]-5-propanoyl-2H-pyridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/0c5eca00-8828-11ee-b5ff-b704145188da.jpg "2D Structure of (2S,3R)-3-hydroxy-3-methyl-1-(3-methylbutyl)-2-[(E,4R)-4-methylhex-2-en-2-yl]-5-propanoyl-2H-pyridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.95% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.04% | 89.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.30% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.88% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.00% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.18% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.97% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.85% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163087039 |
| LOTUS | LTS0122493 |
| wikiData | Q105217960 |