2-Octa-2,7-dienyl-3-[4-(3-pent-2-enyloxiran-2-yl)but-2-enyl]oxirane
| Internal ID | 669581e9-0f03-4b60-9a4b-01d41767c177 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | 2-octa-2,7-dienyl-3-[4-(3-pent-2-enyloxiran-2-yl)but-2-enyl]oxirane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O2/c1-3-5-7-8-9-11-15-19-21(23-19)17-13-12-16-20-18(22-20)14-10-6-4-2/h3,6,9-13,18-21H,1,4-5,7-8,14-17H2,2H3 |
| InChI Key | JEASEVRLKCJUIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O2 |
| Molecular Weight | 316.50 g/mol |
| Exact Mass | 316.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 25.10 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-Octa-2,7-dienyl-3-[4-(3-pent-2-enyloxiran-2-yl)but-2-enyl]oxirane](https://plantaedb.com/storage/docs/compounds/2023/11/2-octa-27-dienyl-3-4-3-pent-2-enyloxiran-2-ylbut-2-enyloxirane.jpg "2D Structure of 2-Octa-2,7-dienyl-3-[4-(3-pent-2-enyloxiran-2-yl)but-2-enyl]oxirane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.6028 | 60.28% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.4694 | 46.94% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8308 | 83.08% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6819 | 68.19% |
| P-glycoprotein inhibitior | - | 0.5461 | 54.61% |
| P-glycoprotein substrate | - | 0.9091 | 90.91% |
| CYP3A4 substrate | - | 0.5432 | 54.32% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7536 | 75.36% |
| CYP3A4 inhibition | - | 0.9212 | 92.12% |
| CYP2C9 inhibition | - | 0.7858 | 78.58% |
| CYP2C19 inhibition | - | 0.6689 | 66.89% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.5431 | 54.31% |
| CYP2C8 inhibition | - | 0.8330 | 83.30% |
| CYP inhibitory promiscuity | - | 0.6989 | 69.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5799 | 57.99% |
| Eye corrosion | + | 0.4757 | 47.57% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | + | 0.6250 | 62.50% |
| Skin corrosion | - | 0.8255 | 82.55% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8129 | 81.29% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | + | 0.7602 | 76.02% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4507 | 45.07% |
| Acute Oral Toxicity (c) | III | 0.8203 | 82.03% |
| Estrogen receptor binding | + | 0.6665 | 66.65% |
| Androgen receptor binding | - | 0.7336 | 73.36% |
| Thyroid receptor binding | - | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | + | 0.7050 | 70.50% |
| Aromatase binding | + | 0.5631 | 56.31% |
| PPAR gamma | + | 0.6468 | 64.68% |
| Honey bee toxicity | - | 0.8597 | 85.97% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7405 | 74.05% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.19% | 97.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.97% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.92% | 97.25% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 85.51% | 92.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.46% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.09% | 98.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.44% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72744317 |
| LOTUS | LTS0239407 |
| wikiData | Q105125910 |