(4S)-4-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-4-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]pent-2-enamide
| Internal ID | 7abfb303-7627-4233-8607-01a6b41bfded |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (4S)-4-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-4-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]pent-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H33NO4/c1-6-12(3)15(11-20)19-16(21)8-9-18(5,22)17-13(4)10-14(7-2)23-17/h8-9,12-15,17,20,22H,6-7,10-11H2,1-5H3,(H,19,21)/t12-,13-,14+,15+,17+,18-/m0/s1 |
| InChI Key | AKQLFHXLRLKXAB-SSDGSGIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H33NO4 |
| Molecular Weight | 327.50 g/mol |
| Exact Mass | 327.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (4S)-4-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-4-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]pent-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/f3cf3ed0-8647-11ee-896c-89e4233c6964.jpg "2D Structure of (4S)-4-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-4-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]pent-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9349 | 93.49% |
| Caco-2 | - | 0.5548 | 55.48% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6091 | 60.91% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9265 | 92.65% |
| P-glycoprotein inhibitior | - | 0.8161 | 81.61% |
| P-glycoprotein substrate | - | 0.6267 | 62.67% |
| CYP3A4 substrate | + | 0.5772 | 57.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | + | 0.5059 | 50.59% |
| CYP2C9 inhibition | - | 0.7829 | 78.29% |
| CYP2C19 inhibition | - | 0.7900 | 79.00% |
| CYP2D6 inhibition | - | 0.8286 | 82.86% |
| CYP1A2 inhibition | - | 0.7986 | 79.86% |
| CYP2C8 inhibition | - | 0.7474 | 74.74% |
| CYP inhibitory promiscuity | - | 0.6391 | 63.91% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6483 | 64.83% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9892 | 98.92% |
| Skin irritation | - | 0.7667 | 76.67% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5503 | 55.03% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5809 | 58.09% |
| Acute Oral Toxicity (c) | III | 0.6322 | 63.22% |
| Estrogen receptor binding | + | 0.6628 | 66.28% |
| Androgen receptor binding | - | 0.6256 | 62.56% |
| Thyroid receptor binding | + | 0.6079 | 60.79% |
| Glucocorticoid receptor binding | + | 0.6162 | 61.62% |
| Aromatase binding | + | 0.7700 | 77.00% |
| PPAR gamma | - | 0.5074 | 50.74% |
| Honey bee toxicity | - | 0.8552 | 85.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.4062 | 40.62% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.66% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.79% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.40% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.83% | 96.47% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 88.96% | 98.57% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.84% | 97.21% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.71% | 97.64% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.54% | 98.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.99% | 99.43% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.74% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.29% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.80% | 95.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.65% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.95% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.68% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.72% | 96.61% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.69% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.29% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.23% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.96% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.85% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.82% | 91.19% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.94% | 94.66% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.04% | 97.29% |
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 | 163046737 |
| LOTUS | LTS0206745 |
| wikiData | Q104913786 |