3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-2-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-4-one
| Internal ID | 301d218c-8eca-43b9-b77b-05689f2c57a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-2-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30,32H,7-8,13-14H2,1-6H3/b20-15+/t17-,18+,19+,24-,27+/m0/s1 |
| InChI Key | JPLNHPCHUNOECR-SPRAOHHPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H39NO4 |
| Molecular Weight | 453.60 g/mol |
| Exact Mass | 453.28790873 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-2-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/57f02260-83b8-11ee-8db1-37ae51f3e53d.jpg "2D Structure of 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-2-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8569 | 85.69% |
| Caco-2 | - | 0.5236 | 52.36% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5541 | 55.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8219 | 82.19% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9543 | 95.43% |
| P-glycoprotein inhibitior | + | 0.8363 | 83.63% |
| P-glycoprotein substrate | + | 0.6335 | 63.35% |
| CYP3A4 substrate | + | 0.6397 | 63.97% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | + | 0.5355 | 53.55% |
| CYP2C9 inhibition | - | 0.6551 | 65.51% |
| CYP2C19 inhibition | + | 0.5332 | 53.32% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | - | 0.5446 | 54.46% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5348 | 53.48% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5204 | 52.04% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9463 | 94.63% |
| Skin irritation | - | 0.7946 | 79.46% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6429 | 64.29% |
| skin sensitisation | - | 0.8552 | 85.52% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6577 | 65.77% |
| Acute Oral Toxicity (c) | I | 0.4095 | 40.95% |
| Estrogen receptor binding | + | 0.7789 | 77.89% |
| Androgen receptor binding | + | 0.8244 | 82.44% |
| Thyroid receptor binding | + | 0.6653 | 66.53% |
| Glucocorticoid receptor binding | + | 0.6768 | 67.68% |
| Aromatase binding | + | 0.5706 | 57.06% |
| PPAR gamma | + | 0.7594 | 75.94% |
| Honey bee toxicity | - | 0.8835 | 88.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8760 | 87.60% |
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 | 99.42% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.49% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.37% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
| CHEMBL268 | P43235 | Cathepsin K | 90.27% | 96.85% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.97% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.95% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.70% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 87.57% | 98.46% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.89% | 93.40% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.77% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.73% | 93.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.70% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.14% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.55% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.26% | 94.75% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.79% | 98.35% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.18% | 95.93% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.56% | 93.65% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.23% | 97.31% |
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 | 6443295 |
| LOTUS | LTS0241475 |
| wikiData | Q105132898 |