(3E)-docosa-3,15-dien-1-yne
| Internal ID | 85d53878-2b05-40c9-8b34-461b5042cd33 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Enynes |
| IUPAC Name | (3E)-docosa-3,15-dien-1-yne |
| SMILES (Canonical) | CCCCCCC=CCCCCCCCCCCC=CC#C |
| SMILES (Isomeric) | CCCCCCC=CCCCCCCCCCC/C=C/C#C |
| InChI | InChI=1S/C22H38/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1,5,7,14,16H,4,6,8-13,15,17-22H2,2H3/b7-5+,16-14? |
| InChI Key | JJKRBORDDAKFCT-GVAMZAKXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H38 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.297351212 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 7.60 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.7387 | 73.87% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4237 | 42.37% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8223 | 82.23% |
| OATP1B3 inhibitior | + | 0.9247 | 92.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6378 | 63.78% |
| P-glycoprotein inhibitior | - | 0.7372 | 73.72% |
| P-glycoprotein substrate | - | 0.9333 | 93.33% |
| CYP3A4 substrate | - | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.7826 | 78.26% |
| CYP3A4 inhibition | - | 0.9766 | 97.66% |
| CYP2C9 inhibition | - | 0.8801 | 88.01% |
| CYP2C19 inhibition | - | 0.9088 | 90.88% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | + | 0.6338 | 63.38% |
| CYP2C8 inhibition | - | 0.8195 | 81.95% |
| CYP inhibitory promiscuity | - | 0.5347 | 53.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.5121 | 51.21% |
| Eye corrosion | + | 0.9625 | 96.25% |
| Eye irritation | - | 0.5281 | 52.81% |
| Skin irritation | + | 0.8718 | 87.18% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7457 | 74.57% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5913 | 59.13% |
| skin sensitisation | + | 0.9585 | 95.85% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.9970 | 99.70% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.4783 | 47.83% |
| Acute Oral Toxicity (c) | III | 0.8116 | 81.16% |
| Estrogen receptor binding | + | 0.6954 | 69.54% |
| Androgen receptor binding | - | 0.6716 | 67.16% |
| Thyroid receptor binding | + | 0.6311 | 63.11% |
| Glucocorticoid receptor binding | - | 0.6656 | 66.56% |
| Aromatase binding | - | 0.5260 | 52.60% |
| PPAR gamma | + | 0.6557 | 65.57% |
| Honey bee toxicity | - | 0.9886 | 98.86% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.9453 | 94.53% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.42% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.59% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.38% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.90% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.54% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.27% | 91.81% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.24% | 92.51% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.56% | 97.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.89% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.88% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.35% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.33% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.86% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.75% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.05% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.41% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23427362 |
| LOTUS | LTS0089673 |
| wikiData | Q105129705 |