6-Heptadeca-5,7,11,13-tetraenyl-4-methoxypyran-2-one
| Internal ID | ceb998ca-883f-475f-9db2-031b8f108e37 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-heptadeca-5,7,11,13-tetraenyl-4-methoxypyran-2-one |
| SMILES (Canonical) | CCCC=CC=CCCC=CC=CCCCCC1=CC(=CC(=O)O1)OC |
| SMILES (Isomeric) | CCCC=CC=CCCC=CC=CCCCCC1=CC(=CC(=O)O1)OC |
| InChI | InChI=1S/C23H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25-2)20-23(24)26-21/h5-8,11-14,19-20H,3-4,9-10,15-18H2,1-2H3 |
| InChI Key | VJXCRRDKVZGHIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O3 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5090 | 50.90% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5096 | 50.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8318 | 83.18% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8753 | 87.53% |
| P-glycoprotein inhibitior | + | 0.8750 | 87.50% |
| P-glycoprotein substrate | - | 0.8329 | 83.29% |
| CYP3A4 substrate | - | 0.5078 | 50.78% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.7839 | 78.39% |
| CYP2C9 inhibition | - | 0.8616 | 86.16% |
| CYP2C19 inhibition | + | 0.6476 | 64.76% |
| CYP2D6 inhibition | - | 0.8696 | 86.96% |
| CYP1A2 inhibition | + | 0.6065 | 60.65% |
| CYP2C8 inhibition | - | 0.6869 | 68.69% |
| CYP inhibitory promiscuity | + | 0.5362 | 53.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6121 | 61.21% |
| Eye corrosion | - | 0.8446 | 84.46% |
| Eye irritation | - | 0.7486 | 74.86% |
| Skin irritation | - | 0.7788 | 77.88% |
| Skin corrosion | - | 0.9740 | 97.40% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8351 | 83.51% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6224 | 62.24% |
| skin sensitisation | - | 0.6808 | 68.08% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6919 | 69.19% |
| Estrogen receptor binding | + | 0.7064 | 70.64% |
| Androgen receptor binding | + | 0.7071 | 70.71% |
| Thyroid receptor binding | + | 0.5778 | 57.78% |
| Glucocorticoid receptor binding | + | 0.6028 | 60.28% |
| Aromatase binding | - | 0.5908 | 59.08% |
| PPAR gamma | + | 0.7339 | 73.39% |
| Honey bee toxicity | - | 0.9291 | 92.91% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8839 | 88.39% |
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 | 96.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.00% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.09% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.28% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.02% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.74% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.87% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.48% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.04% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.24% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.59% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.56% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 162887667 |
| LOTUS | LTS0149793 |
| wikiData | Q104199530 |