7,8-Epoxy-2-methyleicosane
| Internal ID | fd9617f8-71ad-4ef3-b242-0534e0368acb |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | 2-dodecyl-3-(5-methylhexyl)oxirane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H42O/c1-4-5-6-7-8-9-10-11-12-13-17-20-21(22-20)18-15-14-16-19(2)3/h19-21H,4-18H2,1-3H3 |
| InChI Key | PJHDGXKZPWJTBM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H42O |
| Molecular Weight | 310.60 g/mol |
| Exact Mass | 310.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 7.28 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7361 | 73.61% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4076 | 40.76% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9500 | 95.00% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5798 | 57.98% |
| P-glycoprotein inhibitior | - | 0.8273 | 82.73% |
| P-glycoprotein substrate | - | 0.8193 | 81.93% |
| CYP3A4 substrate | - | 0.6103 | 61.03% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.7356 | 73.56% |
| CYP3A4 inhibition | - | 0.9013 | 90.13% |
| CYP2C9 inhibition | - | 0.6784 | 67.84% |
| CYP2C19 inhibition | - | 0.6619 | 66.19% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9556 | 95.56% |
| CYP inhibitory promiscuity | - | 0.8318 | 83.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5988 | 59.88% |
| Eye corrosion | + | 0.5787 | 57.87% |
| Eye irritation | + | 0.9201 | 92.01% |
| Skin irritation | + | 0.5473 | 54.73% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6115 | 61.15% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6203 | 62.03% |
| skin sensitisation | + | 0.8051 | 80.51% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5270 | 52.70% |
| Acute Oral Toxicity (c) | IV | 0.6313 | 63.13% |
| Estrogen receptor binding | - | 0.7807 | 78.07% |
| Androgen receptor binding | - | 0.6902 | 69.02% |
| Thyroid receptor binding | - | 0.4883 | 48.83% |
| Glucocorticoid receptor binding | - | 0.7307 | 73.07% |
| Aromatase binding | - | 0.7559 | 75.59% |
| PPAR gamma | - | 0.6112 | 61.12% |
| Honey bee toxicity | - | 0.9737 | 97.37% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7082 | 70.82% |
| Fish aquatic toxicity | + | 0.8611 | 86.11% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.37% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.19% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.37% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.88% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.87% | 89.63% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.34% | 90.24% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.10% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.19% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.82% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.00% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.23% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.03% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.95% | 91.81% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.71% | 96.47% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.31% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.17% | 87.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.28% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 76463841 |
| LOTUS | LTS0193799 |
| wikiData | Q105209960 |