4-[(2R,3S)-3-hydroxy-3-methyl-2-[(E,4S)-4-methylhex-2-en-2-yl]-4-oxo-5-propanoyl-2H-pyridin-1-yl]butanamide
| Internal ID | d4f3f955-fc15-4afb-aeb1-f6c32cc4a212 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | 4-[(2R,3S)-3-hydroxy-3-methyl-2-[(E,4S)-4-methylhex-2-en-2-yl]-4-oxo-5-propanoyl-2H-pyridin-1-yl]butanamide |
| SMILES (Canonical) | CCC(C)C=C(C)C1C(C(=O)C(=CN1CCCC(=O)N)C(=O)CC)(C)O |
| SMILES (Isomeric) | CC[C@H](C)/C=C(\C)/[C@@H]1[C@](C(=O)C(=CN1CCCC(=O)N)C(=O)CC)(C)O |
| InChI | InChI=1S/C20H32N2O4/c1-6-13(3)11-14(4)18-20(5,26)19(25)15(16(23)7-2)12-22(18)10-8-9-17(21)24/h11-13,18,26H,6-10H2,1-5H3,(H2,21,24)/b14-11+/t13-,18+,20-/m0/s1 |
| InChI Key | WBQFTNWPHYITLF-RIDZHJIFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32N2O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.23620751 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 4-[(2R,3S)-3-hydroxy-3-methyl-2-[(E,4S)-4-methylhex-2-en-2-yl]-4-oxo-5-propanoyl-2H-pyridin-1-yl]butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3b83f9d0-8041-11ee-9a8d-99a39e4fea90.jpg "2D Structure of 4-[(2R,3S)-3-hydroxy-3-methyl-2-[(E,4S)-4-methylhex-2-en-2-yl]-4-oxo-5-propanoyl-2H-pyridin-1-yl]butanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6497 | 64.97% |
| Caco-2 | + | 0.5846 | 58.46% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6504 | 65.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9303 | 93.03% |
| P-glycoprotein inhibitior | - | 0.5638 | 56.38% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5940 | 59.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8115 | 81.15% |
| CYP3A4 inhibition | - | 0.9244 | 92.44% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.8028 | 80.28% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | - | 0.8648 | 86.48% |
| CYP2C8 inhibition | - | 0.8064 | 80.64% |
| CYP inhibitory promiscuity | - | 0.9670 | 96.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5285 | 52.85% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9883 | 98.83% |
| Skin irritation | - | 0.7595 | 75.95% |
| Skin corrosion | - | 0.9117 | 91.17% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7576 | 75.76% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8551 | 85.51% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7640 | 76.40% |
| Acute Oral Toxicity (c) | III | 0.6206 | 62.06% |
| Estrogen receptor binding | - | 0.6010 | 60.10% |
| Androgen receptor binding | - | 0.6133 | 61.33% |
| Thyroid receptor binding | + | 0.5735 | 57.35% |
| Glucocorticoid receptor binding | + | 0.6654 | 66.54% |
| Aromatase binding | - | 0.6332 | 63.32% |
| PPAR gamma | + | 0.7758 | 77.58% |
| Honey bee toxicity | - | 0.8744 | 87.44% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.7982 | 79.82% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.46% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.65% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.44% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.17% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.40% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.69% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.23% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.60% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.05% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162858715 |
| LOTUS | LTS0088027 |
| wikiData | Q105300933 |