(2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
| Internal ID | d6d0d38e-3fb9-4e62-bae9-694bfb3cf240 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19+/t22-,24+,25-,26+,27-,29+,33-/m1/s1 |
| InChI Key | YACHGFWEQXFSBS-RJXCBBHPSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H48O6 |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| CI 940 |
| SCHEMBL26260 |
| AKOS024456893 |
| PD070708 |
| N-(3-Hydroxy-2-methylpropyl)-N-methylformamide |
![2D Structure of (2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5cd553e0-8453-11ee-aa4d-8d802c66e6f6.jpg "2D Structure of (2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8982 | 89.82% |
| Caco-2 | - | 0.7607 | 76.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7723 | 77.23% |
| OATP2B1 inhibitior | - | 0.7201 | 72.01% |
| OATP1B1 inhibitior | + | 0.8060 | 80.60% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9875 | 98.75% |
| P-glycoprotein inhibitior | + | 0.8125 | 81.25% |
| P-glycoprotein substrate | + | 0.5708 | 57.08% |
| CYP3A4 substrate | + | 0.6651 | 66.51% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.9058 | 90.58% |
| CYP3A4 inhibition | - | 0.7628 | 76.28% |
| CYP2C9 inhibition | - | 0.7326 | 73.26% |
| CYP2C19 inhibition | - | 0.6293 | 62.93% |
| CYP2D6 inhibition | - | 0.8939 | 89.39% |
| CYP1A2 inhibition | - | 0.9178 | 91.78% |
| CYP2C8 inhibition | + | 0.5574 | 55.74% |
| CYP inhibitory promiscuity | - | 0.8429 | 84.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.5917 | 59.17% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.6155 | 61.55% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8562 | 85.62% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5269 | 52.69% |
| skin sensitisation | - | 0.7388 | 73.88% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8579 | 85.79% |
| Acute Oral Toxicity (c) | III | 0.4383 | 43.83% |
| Estrogen receptor binding | + | 0.7244 | 72.44% |
| Androgen receptor binding | + | 0.6525 | 65.25% |
| Thyroid receptor binding | + | 0.5702 | 57.02% |
| Glucocorticoid receptor binding | + | 0.7206 | 72.06% |
| Aromatase binding | + | 0.5596 | 55.96% |
| PPAR gamma | + | 0.6937 | 69.37% |
| Honey bee toxicity | - | 0.8011 | 80.11% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9768 | 97.68% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3577 | P00352 | Aldehyde dehydrogenase 1A1 |
223.9 nM |
Potency |
via Super-PRED
|
| CHEMBL5661 | O14980 | Exportin-1 |
1 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.65% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.27% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.73% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.30% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.79% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.72% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.47% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.67% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.53% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.06% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.85% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57459335 |
| LOTUS | LTS0046051 |
| wikiData | Q105345318 |