(2R,3R)-2-dec-9-enyl-3-pentyloxirane
| Internal ID | 7520b276-a2a0-43ce-bf25-5af4be40ffb5 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | (2R,3R)-2-dec-9-enyl-3-pentyloxirane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H32O/c1-3-5-7-8-9-10-11-13-15-17-16(18-17)14-12-6-4-2/h3,16-17H,1,4-15H2,2H3/t16-,17-/m1/s1 |
| InChI Key | YJZCGVFLYIWUQL-IAGOWNOFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H32O |
| Molecular Weight | 252.40 g/mol |
| Exact Mass | 252.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.64 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7990 | 79.90% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.5005 | 50.05% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8931 | 89.31% |
| P-glycoprotein substrate | - | 0.9192 | 91.92% |
| CYP3A4 substrate | - | 0.5806 | 58.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7471 | 74.71% |
| CYP3A4 inhibition | - | 0.9162 | 91.62% |
| CYP2C9 inhibition | - | 0.7571 | 75.71% |
| CYP2C19 inhibition | - | 0.6065 | 60.65% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | + | 0.6654 | 66.54% |
| CYP2C8 inhibition | - | 0.7892 | 78.92% |
| CYP inhibitory promiscuity | - | 0.6871 | 68.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5611 | 56.11% |
| Eye corrosion | + | 0.6241 | 62.41% |
| Eye irritation | + | 0.5942 | 59.42% |
| Skin irritation | + | 0.7877 | 78.77% |
| Skin corrosion | - | 0.9022 | 90.22% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6625 | 66.25% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5596 | 55.96% |
| skin sensitisation | + | 0.8175 | 81.75% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6646 | 66.46% |
| Acute Oral Toxicity (c) | III | 0.6590 | 65.90% |
| Estrogen receptor binding | - | 0.6565 | 65.65% |
| Androgen receptor binding | - | 0.7374 | 73.74% |
| Thyroid receptor binding | + | 0.6235 | 62.35% |
| Glucocorticoid receptor binding | - | 0.5998 | 59.98% |
| Aromatase binding | - | 0.7537 | 75.37% |
| PPAR gamma | + | 0.6865 | 68.65% |
| Honey bee toxicity | - | 0.9299 | 92.99% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9613 | 96.13% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 94.87% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.75% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.18% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.39% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.38% | 97.79% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 88.20% | 92.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.46% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.77% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.70% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.43% | 89.34% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.95% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.66% | 91.81% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 84.67% | 85.40% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.39% | 90.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 81.14% | 90.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.96% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.89% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.41% | 96.95% |
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 | 162959353 |
| LOTUS | LTS0099037 |
| wikiData | Q105349560 |