5-[[(17R)-17-hydroxyoctadeca-2,14-dienoyl]amino]pentanoic acid
| Internal ID | b058fcb2-9532-4cc7-80f6-13416f7adbaf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 5-[[(17R)-17-hydroxyoctadeca-2,14-dienoyl]amino]pentanoic acid |
| SMILES (Canonical) | CC(CC=CCCCCCCCCCCC=CC(=O)NCCCCC(=O)O)O |
| SMILES (Isomeric) | C[C@H](CC=CCCCCCCCCCCC=CC(=O)NCCCCC(=O)O)O |
| InChI | InChI=1S/C23H41NO4/c1-21(25)17-13-11-9-7-5-3-2-4-6-8-10-12-14-18-22(26)24-20-16-15-19-23(27)28/h11,13-14,18,21,25H,2-10,12,15-17,19-20H2,1H3,(H,24,26)(H,27,28)/t21-/m1/s1 |
| InChI Key | SHJUILIXISHHRJ-OAQYLSRUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H41NO4 |
| Molecular Weight | 395.60 g/mol |
| Exact Mass | 395.30355879 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of 5-[[(17R)-17-hydroxyoctadeca-2,14-dienoyl]amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5-17r-17-hydroxyoctadeca-214-dienoylaminopentanoic-acid.jpg "2D Structure of 5-[[(17R)-17-hydroxyoctadeca-2,14-dienoyl]amino]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7966 | 79.66% |
| Caco-2 | - | 0.8280 | 82.80% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8585 | 85.85% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8396 | 83.96% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4908 | 49.08% |
| P-glycoprotein inhibitior | - | 0.5933 | 59.33% |
| P-glycoprotein substrate | - | 0.6689 | 66.89% |
| CYP3A4 substrate | - | 0.5087 | 50.87% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.9127 | 91.27% |
| CYP2C9 inhibition | - | 0.9091 | 90.91% |
| CYP2C19 inhibition | - | 0.9298 | 92.98% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | - | 0.9347 | 93.47% |
| CYP2C8 inhibition | - | 0.9148 | 91.48% |
| CYP inhibitory promiscuity | - | 0.9629 | 96.29% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8615 | 86.15% |
| Carcinogenicity (trinary) | Non-required | 0.6907 | 69.07% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8662 | 86.62% |
| Skin irritation | - | 0.8594 | 85.94% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.8844 | 88.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6464 | 64.64% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9541 | 95.41% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.8608 | 86.08% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9148 | 91.48% |
| Acute Oral Toxicity (c) | III | 0.4955 | 49.55% |
| Estrogen receptor binding | - | 0.5720 | 57.20% |
| Androgen receptor binding | - | 0.7034 | 70.34% |
| Thyroid receptor binding | + | 0.5964 | 59.64% |
| Glucocorticoid receptor binding | - | 0.4743 | 47.43% |
| Aromatase binding | - | 0.6031 | 60.31% |
| PPAR gamma | + | 0.5384 | 53.84% |
| Honey bee toxicity | - | 0.9591 | 95.91% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4547 | 45.47% |
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 | 98.78% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.01% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.12% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.47% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.80% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.63% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.72% | 91.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.94% | 97.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 87.80% | 92.26% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.15% | 96.47% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.92% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.65% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.03% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.16% | 95.71% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.14% | 96.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.88% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.40% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.33% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.29% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.20% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590172 |
| LOTUS | LTS0147231 |
| wikiData | Q105253015 |