3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
| Internal ID | b94d1c56-2ff2-4b1b-b235-e7b9225625a3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-11(2)7-8-14(16)12(3)5-4-6-13-9-15(17)18-10-13/h5,7,9,14,16H,4,6,8,10H2,1-3H3/b12-5+/t14-/m1/s1 |
| InChI Key | HJPSBDPCOCVCKE-IMBBRHANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-3e5r-5-hydroxy-48-dimethylnona-37-dienyl-2h-furan-5-one.jpg "2D Structure of 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.6194 | 61.94% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7872 | 78.72% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9292 | 92.92% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5314 | 53.14% |
| P-glycoprotein inhibitior | - | 0.9450 | 94.50% |
| P-glycoprotein substrate | - | 0.8319 | 83.19% |
| CYP3A4 substrate | - | 0.5165 | 51.65% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8931 | 89.31% |
| CYP3A4 inhibition | - | 0.8012 | 80.12% |
| CYP2C9 inhibition | - | 0.8274 | 82.74% |
| CYP2C19 inhibition | - | 0.7772 | 77.72% |
| CYP2D6 inhibition | - | 0.8667 | 86.67% |
| CYP1A2 inhibition | - | 0.7249 | 72.49% |
| CYP2C8 inhibition | - | 0.9401 | 94.01% |
| CYP inhibitory promiscuity | - | 0.8686 | 86.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9528 | 95.28% |
| Carcinogenicity (trinary) | Non-required | 0.7089 | 70.89% |
| Eye corrosion | - | 0.9336 | 93.36% |
| Eye irritation | - | 0.5252 | 52.52% |
| Skin irritation | - | 0.5821 | 58.21% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4659 | 46.59% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6789 | 67.89% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5608 | 56.08% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5746 | 57.46% |
| Acute Oral Toxicity (c) | III | 0.7434 | 74.34% |
| Estrogen receptor binding | - | 0.6294 | 62.94% |
| Androgen receptor binding | - | 0.7546 | 75.46% |
| Thyroid receptor binding | - | 0.6942 | 69.42% |
| Glucocorticoid receptor binding | + | 0.6026 | 60.26% |
| Aromatase binding | - | 0.6482 | 64.82% |
| PPAR gamma | + | 0.6552 | 65.52% |
| Honey bee toxicity | - | 0.8523 | 85.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8553 | 85.53% |
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 | 97.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.05% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.91% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.12% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.76% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.42% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162957513 |
| LOTUS | LTS0266174 |
| wikiData | Q105029385 |