4-amino-2-[[2-methyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]-4-oxobutanoic acid
| Internal ID | 3062e177-9715-44b5-9c50-35c0788daf49 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 4-amino-2-[[2-methyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | CC1C(N=C(O1)C=CC2=CC=CN2)C=CC=CC=CC=CC=CC=C(C)C(=O)NC(CC(=O)N)C(=O)O |
| SMILES (Isomeric) | CC1C(N=C(O1)C=CC2=CC=CN2)C=CC=CC=CC=CC=CC=C(C)C(=O)NC(CC(=O)N)C(=O)O |
| InChI | InChI=1S/C28H32N4O5/c1-20(27(34)32-24(28(35)36)19-25(29)33)13-10-8-6-4-3-5-7-9-11-15-23-21(2)37-26(31-23)17-16-22-14-12-18-30-22/h3-18,21,23-24,30H,19H2,1-2H3,(H2,29,33)(H,32,34)(H,35,36) |
| InChI Key | IYJBOHVRSOTPCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32N4O5 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.23727013 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 4-amino-2-[[2-methyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a3f31f10-8658-11ee-aeb5-a18854d5e67e.jpg "2D Structure of 4-amino-2-[[2-methyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7368 | 73.68% |
| Caco-2 | - | 0.8022 | 80.22% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5982 | 59.82% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8302 | 83.02% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9847 | 98.47% |
| P-glycoprotein inhibitior | + | 0.7813 | 78.13% |
| P-glycoprotein substrate | + | 0.5777 | 57.77% |
| CYP3A4 substrate | + | 0.6166 | 61.66% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.9699 | 96.99% |
| CYP2C9 inhibition | - | 0.8218 | 82.18% |
| CYP2C19 inhibition | - | 0.8489 | 84.89% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.8608 | 86.08% |
| CYP2C8 inhibition | + | 0.4878 | 48.78% |
| CYP inhibitory promiscuity | - | 0.9143 | 91.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5693 | 56.93% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | - | 0.7907 | 79.07% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8511 | 85.11% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8396 | 83.96% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7067 | 70.67% |
| Acute Oral Toxicity (c) | III | 0.5514 | 55.14% |
| Estrogen receptor binding | + | 0.7229 | 72.29% |
| Androgen receptor binding | + | 0.6263 | 62.63% |
| Thyroid receptor binding | + | 0.6246 | 62.46% |
| Glucocorticoid receptor binding | + | 0.7307 | 73.07% |
| Aromatase binding | - | 0.5076 | 50.76% |
| PPAR gamma | + | 0.6908 | 69.08% |
| Honey bee toxicity | - | 0.8062 | 80.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7097 | 70.97% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.29% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.53% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.97% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.18% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.24% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.09% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 84.08% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.18% | 97.09% |
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 | 162887053 |
| LOTUS | LTS0152031 |
| wikiData | Q104169256 |