(6E)-6-[(4Z,6E,8E,10E)-3,13-dihydroxy-8,12,14-trimethyl-16-phenylhexadeca-4,6,8,10-tetraenylidene]-5-hydroxy-2,4-dimethylpyran-3-one
| Internal ID | 80fd6117-38ab-403b-9789-02332b0ad8b5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 6-(3,13-dihydroxy-8,12,14-trimethyl-16-phenylhexadeca-4,6,8,10-tetraenylidene)-5-hydroxy-2,4-dimethylpyran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O5/c1-22(13-11-14-23(2)30(34)24(3)18-19-27-15-7-6-8-16-27)12-9-10-17-28(33)20-21-29-32(36)25(4)31(35)26(5)37-29/h6-17,21,23-24,26,28,30,33-34,36H,18-20H2,1-5H3 |
| InChI Key | MFUOANGVUFFOHJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H42O5 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| 70892-12-5 |
![2D Structure of (6E)-6-[(4Z,6E,8E,10E)-3,13-dihydroxy-8,12,14-trimethyl-16-phenylhexadeca-4,6,8,10-tetraenylidene]-5-hydroxy-2,4-dimethylpyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/b9f27eb0-855a-11ee-a581-3b3f467d432a.jpg "2D Structure of (6E)-6-[(4Z,6E,8E,10E)-3,13-dihydroxy-8,12,14-trimethyl-16-phenylhexadeca-4,6,8,10-tetraenylidene]-5-hydroxy-2,4-dimethylpyran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9473 | 94.73% |
| Caco-2 | - | 0.7614 | 76.14% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6730 | 67.30% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.8171 | 81.71% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9323 | 93.23% |
| P-glycoprotein inhibitior | + | 0.7788 | 77.88% |
| P-glycoprotein substrate | + | 0.6258 | 62.58% |
| CYP3A4 substrate | + | 0.6803 | 68.03% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.5475 | 54.75% |
| CYP2C9 inhibition | - | 0.8263 | 82.63% |
| CYP2C19 inhibition | - | 0.5841 | 58.41% |
| CYP2D6 inhibition | - | 0.8299 | 82.99% |
| CYP1A2 inhibition | - | 0.7396 | 73.96% |
| CYP2C8 inhibition | + | 0.4933 | 49.33% |
| CYP inhibitory promiscuity | - | 0.7244 | 72.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6569 | 65.69% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | - | 0.5961 | 59.61% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8393 | 83.93% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7338 | 73.38% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8085 | 80.85% |
| Acute Oral Toxicity (c) | III | 0.6020 | 60.20% |
| Estrogen receptor binding | + | 0.7609 | 76.09% |
| Androgen receptor binding | + | 0.7082 | 70.82% |
| Thyroid receptor binding | + | 0.6301 | 63.01% |
| Glucocorticoid receptor binding | + | 0.7136 | 71.36% |
| Aromatase binding | - | 0.5425 | 54.25% |
| PPAR gamma | + | 0.6383 | 63.83% |
| Honey bee toxicity | - | 0.7135 | 71.35% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8968 | 89.68% |
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 | 96.94% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.90% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.71% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.82% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.78% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.64% | 95.50% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.54% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.43% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.79% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.49% | 96.37% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.39% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.83% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.10% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.28% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.10% | 89.00% |
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 | 139291235 |
| LOTUS | LTS0059023 |
| wikiData | Q104171659 |