4,6-Octadiyn-3-one, 8-[(2R,3S)-3-heptyloxiranyl]-
| Internal ID | aed24966-d952-45b8-8627-c84f9bf08120 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones |
| IUPAC Name | 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one |
| SMILES (Canonical) | CCCCCCCC1C(O1)CC#CC#CC(=O)CC |
| SMILES (Isomeric) | CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(=O)CC |
| InChI | InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h16-17H,3-7,10,13-14H2,1-2H3/t16-,17+/m0/s1 |
| InChI Key | FLWGFJVPYVWJCO-DLBZAZTESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H24O2 |
| Molecular Weight | 260.40 g/mol |
| Exact Mass | 260.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 29.60 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 681238-01-7 |
| CHEMBL4640535 |
| DTXSID50472410 |
![2D Structure of 4,6-Octadiyn-3-one, 8-[(2R,3S)-3-heptyloxiranyl]-](https://plantaedb.com/storage/docs/compounds/2023/07/46-octadiyn-3-one-8-2r3s-3-heptyloxiranyl-.jpg "2D Structure of 4,6-Octadiyn-3-one, 8-[(2R,3S)-3-heptyloxiranyl]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7277 | 72.77% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4629 | 46.29% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6377 | 63.77% |
| P-glycoprotein inhibitior | - | 0.8549 | 85.49% |
| P-glycoprotein substrate | - | 0.7602 | 76.02% |
| CYP3A4 substrate | + | 0.5407 | 54.07% |
| CYP2C9 substrate | - | 0.6180 | 61.80% |
| CYP2D6 substrate | - | 0.8085 | 80.85% |
| CYP3A4 inhibition | - | 0.6356 | 63.56% |
| CYP2C9 inhibition | - | 0.6920 | 69.20% |
| CYP2C19 inhibition | - | 0.6445 | 64.45% |
| CYP2D6 inhibition | - | 0.9128 | 91.28% |
| CYP1A2 inhibition | + | 0.6156 | 61.56% |
| CYP2C8 inhibition | - | 0.6572 | 65.72% |
| CYP inhibitory promiscuity | - | 0.7966 | 79.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6620 | 66.20% |
| Eye corrosion | + | 0.4812 | 48.12% |
| Eye irritation | + | 0.5295 | 52.95% |
| Skin irritation | + | 0.6210 | 62.10% |
| Skin corrosion | - | 0.8807 | 88.07% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4466 | 44.66% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5455 | 54.55% |
| skin sensitisation | + | 0.7002 | 70.02% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8603 | 86.03% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.7486 | 74.86% |
| Acute Oral Toxicity (c) | III | 0.5498 | 54.98% |
| Estrogen receptor binding | - | 0.4799 | 47.99% |
| Androgen receptor binding | - | 0.6487 | 64.87% |
| Thyroid receptor binding | + | 0.5990 | 59.90% |
| Glucocorticoid receptor binding | - | 0.6181 | 61.81% |
| Aromatase binding | - | 0.6710 | 67.10% |
| PPAR gamma | - | 0.6507 | 65.07% |
| Honey bee toxicity | - | 0.9558 | 95.58% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7885 | 78.85% |
| Fish aquatic toxicity | + | 0.8909 | 89.09% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.81% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.70% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.14% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.56% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.72% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.46% | 92.50% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.81% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.16% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.00% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.74% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.46% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.70% | 89.63% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.29% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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