(N-[9,10-dihydro-7-iso-jasmonoyl]-(S)-isoleucine
| Internal ID | 142b08f5-75cd-4f5e-98a1-f6319bef0495 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives |
| IUPAC Name | 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-pentylcyclopentyl]acetyl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h12-14,17H,4-11H2,1-3H3,(H,19,21)(H,22,23)/t12?,13-,14+,17?/m1/s1 |
| InChI Key | CEONHUOPPCKWAP-DLOXAQCQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H31NO4 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (N-[9,10-dihydro-7-iso-jasmonoyl]-(S)-isoleucine](https://plantaedb.com/storage/docs/compounds/2023/11/n-910-dihydro-7-iso-jasmonoyl-s-isoleucine.jpg "2D Structure of (N-[9,10-dihydro-7-iso-jasmonoyl]-(S)-isoleucine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8912 | 89.12% |
| Caco-2 | + | 0.5092 | 50.92% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8147 | 81.47% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | - | 0.6246 | 62.46% |
| P-glycoprotein inhibitior | - | 0.7058 | 70.58% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5206 | 52.06% |
| CYP2C9 substrate | + | 0.6406 | 64.06% |
| CYP2D6 substrate | - | 0.8710 | 87.10% |
| CYP3A4 inhibition | - | 0.8632 | 86.32% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.8573 | 85.73% |
| CYP2D6 inhibition | - | 0.9186 | 91.86% |
| CYP1A2 inhibition | - | 0.8829 | 88.29% |
| CYP2C8 inhibition | - | 0.8814 | 88.14% |
| CYP inhibitory promiscuity | - | 0.9389 | 93.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7113 | 71.13% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | - | 0.8148 | 81.48% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4915 | 49.15% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.9195 | 91.95% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5211 | 52.11% |
| Acute Oral Toxicity (c) | III | 0.7092 | 70.92% |
| Estrogen receptor binding | + | 0.7023 | 70.23% |
| Androgen receptor binding | + | 0.5705 | 57.05% |
| Thyroid receptor binding | - | 0.5163 | 51.63% |
| Glucocorticoid receptor binding | - | 0.5597 | 55.97% |
| Aromatase binding | - | 0.6356 | 63.56% |
| PPAR gamma | - | 0.5580 | 55.80% |
| Honey bee toxicity | - | 0.9760 | 97.60% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5925 | 59.25% |
| Fish aquatic toxicity | + | 0.9053 | 90.53% |
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 | 99.06% | 98.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.00% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.32% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.49% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.04% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.92% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.67% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.55% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.50% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.35% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.11% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.70% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.51% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.26% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.07% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.99% | 97.29% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 83.98% | 90.65% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.84% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.05% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.05% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.94% | 96.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.89% | 97.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.75% | 93.00% |
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 | 139584393 |
| LOTUS | LTS0084404 |
| wikiData | Q77368168 |