(R)-7-Isohexyloxepane-2-one
| Internal ID | 57ec0036-270f-4431-bbab-5ea89afa4a65 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | (7R)-7-(4-methylpentyl)oxepan-2-one |
| SMILES (Canonical) | CC(C)CCCC1CCCCC(=O)O1 |
| SMILES (Isomeric) | CC(C)CCC[C@H]1CCCCC(=O)O1 |
| InChI | InChI=1S/C12H22O2/c1-10(2)6-5-8-11-7-3-4-9-12(13)14-11/h10-11H,3-9H2,1-2H3/t11-/m1/s1 |
| InChI Key | UBMFFGFEUOLSRP-LLVKDONJSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C12H22O2 |
| Molecular Weight | 198.30 g/mol |
| Exact Mass | 198.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (7R)-7-(4-methylpentyl)oxepan-2-one |
| CHEMBL467698 |
| (R)-10-methyl-6-undecanolide |
| (6R)-10-methyl-6-undecanolide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.7198 | 71.98% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6030 | 60.30% |
| OATP2B1 inhibitior | - | 0.8482 | 84.82% |
| OATP1B1 inhibitior | + | 0.9501 | 95.01% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8724 | 87.24% |
| P-glycoprotein inhibitior | - | 0.9397 | 93.97% |
| P-glycoprotein substrate | - | 0.8564 | 85.64% |
| CYP3A4 substrate | - | 0.5347 | 53.47% |
| CYP2C9 substrate | + | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.9623 | 96.23% |
| CYP2C9 inhibition | - | 0.8825 | 88.25% |
| CYP2C19 inhibition | - | 0.8552 | 85.52% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.7473 | 74.73% |
| CYP2C8 inhibition | - | 0.9751 | 97.51% |
| CYP inhibitory promiscuity | - | 0.9759 | 97.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7193 | 71.93% |
| Eye corrosion | + | 0.7042 | 70.42% |
| Eye irritation | + | 0.9674 | 96.74% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.7683 | 76.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6917 | 69.17% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5020 | 50.20% |
| skin sensitisation | + | 0.5850 | 58.50% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8865 | 88.65% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7845 | 78.45% |
| Acute Oral Toxicity (c) | III | 0.7930 | 79.30% |
| Estrogen receptor binding | - | 0.9558 | 95.58% |
| Androgen receptor binding | - | 0.9233 | 92.33% |
| Thyroid receptor binding | - | 0.7316 | 73.16% |
| Glucocorticoid receptor binding | - | 0.8370 | 83.70% |
| Aromatase binding | - | 0.8515 | 85.15% |
| PPAR gamma | - | 0.8293 | 82.93% |
| Honey bee toxicity | - | 0.9674 | 96.74% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8226 | 82.26% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.37% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.80% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.49% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.35% | 96.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.04% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.43% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.56% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.49% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.62% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.41% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.00% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.02% | 99.18% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.73% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.43% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.37% | 92.88% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.34% | 95.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.17% | 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 | 10104200 |
| LOTUS | LTS0249464 |
| wikiData | Q75069294 |