2-Non-8-enyl-3-[(3-pentyloxiran-2-yl)methyl]oxirane
| Internal ID | 64c06fd4-5c3e-43f0-9ab8-cf06e860b5a5 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | 2-non-8-enyl-3-[(3-pentyloxiran-2-yl)methyl]oxirane |
| SMILES (Canonical) | CCCCCC1C(O1)CC2C(O2)CCCCCCCC=C |
| SMILES (Isomeric) | CCCCCC1C(O1)CC2C(O2)CCCCCCCC=C |
| InChI | InChI=1S/C19H34O2/c1-3-5-7-8-9-10-12-14-17-19(21-17)15-18-16(20-18)13-11-6-4-2/h3,16-19H,1,4-15H2,2H3 |
| InChI Key | FTZXJBAYTPNIQD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H34O2 |
| Molecular Weight | 294.50 g/mol |
| Exact Mass | 294.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 25.10 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 2-Non-8-enyl-3-[(3-pentyloxiran-2-yl)methyl]oxirane](https://plantaedb.com/storage/docs/compounds/2023/11/2-non-8-enyl-3-3-pentyloxiran-2-ylmethyloxirane.jpg "2D Structure of 2-Non-8-enyl-3-[(3-pentyloxiran-2-yl)methyl]oxirane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.6579 | 65.79% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.5410 | 54.10% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6427 | 64.27% |
| P-glycoprotein inhibitior | - | 0.8288 | 82.88% |
| P-glycoprotein substrate | - | 0.8779 | 87.79% |
| CYP3A4 substrate | - | 0.5437 | 54.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7471 | 74.71% |
| CYP3A4 inhibition | - | 0.8819 | 88.19% |
| CYP2C9 inhibition | - | 0.7756 | 77.56% |
| CYP2C19 inhibition | - | 0.6183 | 61.83% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | + | 0.5956 | 59.56% |
| CYP2C8 inhibition | - | 0.7607 | 76.07% |
| CYP inhibitory promiscuity | - | 0.7381 | 73.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6164 | 61.64% |
| Eye corrosion | - | 0.6181 | 61.81% |
| Eye irritation | - | 0.6581 | 65.81% |
| Skin irritation | + | 0.7505 | 75.05% |
| Skin corrosion | - | 0.8495 | 84.95% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3594 | 35.94% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5596 | 55.96% |
| skin sensitisation | + | 0.6286 | 62.86% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6808 | 68.08% |
| Acute Oral Toxicity (c) | III | 0.7024 | 70.24% |
| Estrogen receptor binding | - | 0.6049 | 60.49% |
| Androgen receptor binding | - | 0.7207 | 72.07% |
| Thyroid receptor binding | + | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | + | 0.6019 | 60.19% |
| Aromatase binding | - | 0.5553 | 55.53% |
| PPAR gamma | - | 0.5093 | 50.93% |
| Honey bee toxicity | - | 0.9210 | 92.10% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9338 | 93.38% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.10% | 92.08% |
| CHEMBL240 | Q12809 | HERG | 90.17% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.15% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.07% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.66% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.39% | 97.29% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 88.03% | 92.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.47% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.36% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.06% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.00% | 91.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.70% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.43% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.05% | 90.17% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 84.19% | 85.40% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.39% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.11% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.69% | 98.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.62% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.89% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052754 |
| LOTUS | LTS0116435 |
| wikiData | Q105001508 |