Docos-15-ene-1,3-diyn-5-one
| Internal ID | a53f01a7-cd9c-4ea0-8930-302d0363931d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones |
| IUPAC Name | docos-15-en-1,3-diyn-5-one |
| SMILES (Canonical) | CCCCCCC=CCCCCCCCCCC(=O)C#CC#C |
| SMILES (Isomeric) | CCCCCCC=CCCCCCCCCCC(=O)C#CC#C |
| InChI | InChI=1S/C22H34O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(23)20-6-4-2/h2,10-11H,3,5,7-9,12-19,21H2,1H3 |
| InChI Key | HPKFZCZHFHUKGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O |
| Molecular Weight | 314.50 g/mol |
| Exact Mass | 314.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| 63987-88-2 |
| DTXSID00803119 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.6948 | 69.48% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.5894 | 58.94% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.7938 | 79.38% |
| OATP1B3 inhibitior | + | 0.9179 | 91.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6447 | 64.47% |
| P-glycoprotein inhibitior | - | 0.7125 | 71.25% |
| P-glycoprotein substrate | - | 0.9026 | 90.26% |
| CYP3A4 substrate | - | 0.5529 | 55.29% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8174 | 81.74% |
| CYP3A4 inhibition | - | 0.9657 | 96.57% |
| CYP2C9 inhibition | - | 0.9010 | 90.10% |
| CYP2C19 inhibition | - | 0.9069 | 90.69% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | + | 0.8450 | 84.50% |
| CYP2C8 inhibition | - | 0.8264 | 82.64% |
| CYP inhibitory promiscuity | - | 0.6505 | 65.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.6798 | 67.98% |
| Eye corrosion | + | 0.9117 | 91.17% |
| Eye irritation | + | 0.5813 | 58.13% |
| Skin irritation | + | 0.8378 | 83.78% |
| Skin corrosion | - | 0.8890 | 88.90% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7334 | 73.34% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6784 | 67.84% |
| skin sensitisation | + | 0.9150 | 91.50% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.9954 | 99.54% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5605 | 56.05% |
| Acute Oral Toxicity (c) | III | 0.5974 | 59.74% |
| Estrogen receptor binding | - | 0.5095 | 50.95% |
| Androgen receptor binding | - | 0.7920 | 79.20% |
| Thyroid receptor binding | + | 0.5644 | 56.44% |
| Glucocorticoid receptor binding | - | 0.7725 | 77.25% |
| Aromatase binding | - | 0.6365 | 63.65% |
| PPAR gamma | + | 0.7372 | 73.72% |
| Honey bee toxicity | - | 0.9780 | 97.80% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.9378 | 93.78% |
| Fish aquatic toxicity | + | 0.9368 | 93.68% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.45% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.71% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.61% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.89% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.26% | 85.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.77% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.28% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.67% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.92% | 89.34% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.46% | 97.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.22% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.62% | 91.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.08% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.87% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.55% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.10% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.70% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71380613 |
| LOTUS | LTS0260553 |
| wikiData | Q82777103 |