(3Z,10E,19Z)-docosa-3,10,19-trien-1,8,21-triyne
| Internal ID | 8bba36c9-20cb-48b9-b629-39d4ae1e0430 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Enynes |
| IUPAC Name | (3Z,10E,19Z)-docosa-3,10,19-trien-1,8,21-triyne |
| SMILES (Canonical) | C#CC=CCCCCCCCC=CC#CCCCC=CC#C |
| SMILES (Isomeric) | C#C/C=C\CCCCCCC/C=C/C#CCCC/C=C\C#C |
| InChI | InChI=1S/C22H28/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1-2,5-8,20,22H,9-15,17,19,21H2/b7-5-,8-6-,22-20+ |
| InChI Key | SNOQQKJRUJUFGR-KFZLUQCGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28 |
| Molecular Weight | 292.50 g/mol |
| Exact Mass | 292.219100893 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | + | 0.6098 | 60.98% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.3870 | 38.70% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5907 | 59.07% |
| P-glycoprotein inhibitior | - | 0.6556 | 65.56% |
| P-glycoprotein substrate | - | 0.9461 | 94.61% |
| CYP3A4 substrate | - | 0.6079 | 60.79% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.7542 | 75.42% |
| CYP3A4 inhibition | - | 0.9708 | 97.08% |
| CYP2C9 inhibition | - | 0.7984 | 79.84% |
| CYP2C19 inhibition | - | 0.8958 | 89.58% |
| CYP2D6 inhibition | - | 0.9624 | 96.24% |
| CYP1A2 inhibition | - | 0.5591 | 55.91% |
| CYP2C8 inhibition | - | 0.8406 | 84.06% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Warning | 0.4130 | 41.30% |
| Eye corrosion | + | 0.9782 | 97.82% |
| Eye irritation | - | 0.7221 | 72.21% |
| Skin irritation | + | 0.8467 | 84.67% |
| Skin corrosion | - | 0.8455 | 84.55% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8092 | 80.92% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5913 | 59.13% |
| skin sensitisation | + | 0.8308 | 83.08% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5539 | 55.39% |
| Acute Oral Toxicity (c) | III | 0.7874 | 78.74% |
| Estrogen receptor binding | + | 0.6916 | 69.16% |
| Androgen receptor binding | - | 0.6524 | 65.24% |
| Thyroid receptor binding | + | 0.5553 | 55.53% |
| Glucocorticoid receptor binding | - | 0.6980 | 69.80% |
| Aromatase binding | + | 0.5685 | 56.85% |
| PPAR gamma | + | 0.6720 | 67.20% |
| Honey bee toxicity | - | 0.8804 | 88.04% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9083 | 90.83% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.56% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 89.87% | 92.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.70% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.80% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.20% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10708813 |
| LOTUS | LTS0229052 |
| wikiData | Q105256601 |