Nonadeca-1,10,13,16-tetraene
| Internal ID | 651fa946-c679-43be-9d88-08b34aaf0446 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Acyclic olefins > Alkatetraenes |
| IUPAC Name | nonadeca-1,10,13,16-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,6,8,12,14,18-19H,1,4-5,7,9-11,13,15-17H2,2H3 |
| InChI Key | PVZVXAGKKBRWLN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H32 |
| Molecular Weight | 260.50 g/mol |
| Exact Mass | 260.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.76 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.8558 | 85.58% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4476 | 44.76% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.7880 | 78.80% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5603 | 56.03% |
| P-glycoprotein inhibitior | - | 0.8083 | 80.83% |
| P-glycoprotein substrate | - | 0.9295 | 92.95% |
| CYP3A4 substrate | - | 0.6258 | 62.58% |
| CYP2C9 substrate | - | 0.8202 | 82.02% |
| CYP2D6 substrate | - | 0.7454 | 74.54% |
| CYP3A4 inhibition | - | 0.9820 | 98.20% |
| CYP2C9 inhibition | - | 0.9047 | 90.47% |
| CYP2C19 inhibition | - | 0.9197 | 91.97% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.5941 | 59.41% |
| CYP2C8 inhibition | - | 0.8615 | 86.15% |
| CYP inhibitory promiscuity | - | 0.6280 | 62.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.4660 | 46.60% |
| Eye corrosion | + | 0.9869 | 98.69% |
| Eye irritation | + | 0.8721 | 87.21% |
| Skin irritation | + | 0.7467 | 74.67% |
| Skin corrosion | - | 0.9899 | 98.99% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7860 | 78.60% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.9476 | 94.76% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6696 | 66.96% |
| Acute Oral Toxicity (c) | III | 0.7025 | 70.25% |
| Estrogen receptor binding | + | 0.5962 | 59.62% |
| Androgen receptor binding | - | 0.8356 | 83.56% |
| Thyroid receptor binding | + | 0.7389 | 73.89% |
| Glucocorticoid receptor binding | + | 0.6403 | 64.03% |
| Aromatase binding | - | 0.5480 | 54.80% |
| PPAR gamma | + | 0.8165 | 81.65% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 |
|---|---|---|---|---|
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 95.46% | 90.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.85% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.26% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 86.33% |
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 | 73721064 |
| LOTUS | LTS0177542 |
| wikiData | Q105215690 |