1,6,9,12,15,18-Heneicosahexaene
| Internal ID | 4e842144-22ef-4963-87d8-bf8b07d5cf95 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons |
| IUPAC Name | henicosa-1,6,9,12,15,18-hexaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,6,8,11-14,17-20H,1,4-5,7,9-10,15-16,21H2,2H3 |
| InChI Key | FDYJPTFUAQLZOU-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H32 |
| Molecular Weight | 284.50 g/mol |
| Exact Mass | 284.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.09 |
| 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 | + | 0.6836 | 68.36% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4476 | 44.76% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.7165 | 71.65% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7402 | 74.02% |
| P-glycoprotein inhibitior | - | 0.6440 | 64.40% |
| P-glycoprotein substrate | - | 0.9241 | 92.41% |
| CYP3A4 substrate | - | 0.6260 | 62.60% |
| 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 | - | 0.8622 | 86.22% |
| 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 | + | 0.6616 | 66.16% |
| Skin irritation | + | 0.7467 | 74.67% |
| Skin corrosion | - | 0.9899 | 98.99% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7617 | 76.17% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.9476 | 94.76% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6118 | 61.18% |
| Acute Oral Toxicity (c) | III | 0.7025 | 70.25% |
| Estrogen receptor binding | + | 0.8354 | 83.54% |
| Androgen receptor binding | - | 0.9079 | 90.79% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | + | 0.6832 | 68.32% |
| Aromatase binding | + | 0.6437 | 64.37% |
| PPAR gamma | + | 0.8160 | 81.60% |
| Honey bee toxicity | - | 0.9377 | 93.77% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 92.65% | 90.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.76% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.60% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.00% | 98.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.81% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.28% | 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 | 72970257 |
| LOTUS | LTS0008398 |
| wikiData | Q104993863 |