10-Methylundecan-5-olide
| Internal ID | beeb3270-5a4f-44cd-b90e-c6313305709e |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 6-(5-methylhexyl)oxan-2-one |
| SMILES (Canonical) | CC(C)CCCCC1CCCC(=O)O1 |
| SMILES (Isomeric) | CC(C)CCCCC1CCCC(=O)O1 |
| InChI | InChI=1S/C12H22O2/c1-10(2)6-3-4-7-11-8-5-9-12(13)14-11/h10-11H,3-9H2,1-2H3 |
| InChI Key | HORZJHMTLLMPDU-UHFFFAOYSA-N |
| Popularity | 2 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 | 3.30 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| SCHEMBL9991083 |
| HORZJHMTLLMPDU-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.8133 | 81.33% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6505 | 65.05% |
| OATP2B1 inhibitior | - | 0.8462 | 84.62% |
| OATP1B1 inhibitior | + | 0.9449 | 94.49% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8985 | 89.85% |
| P-glycoprotein inhibitior | - | 0.9508 | 95.08% |
| P-glycoprotein substrate | - | 0.8423 | 84.23% |
| CYP3A4 substrate | - | 0.5285 | 52.85% |
| CYP2C9 substrate | + | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.9476 | 94.76% |
| CYP2C9 inhibition | - | 0.8993 | 89.93% |
| CYP2C19 inhibition | - | 0.8429 | 84.29% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.7975 | 79.75% |
| CYP2C8 inhibition | - | 0.9788 | 97.88% |
| CYP inhibitory promiscuity | - | 0.9697 | 96.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7067 | 70.67% |
| Eye corrosion | + | 0.5726 | 57.26% |
| Eye irritation | + | 0.9192 | 91.92% |
| Skin irritation | + | 0.4894 | 48.94% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.7883 | 78.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6239 | 62.39% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6481 | 64.81% |
| skin sensitisation | + | 0.5383 | 53.83% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6393 | 63.93% |
| Acute Oral Toxicity (c) | III | 0.9098 | 90.98% |
| Estrogen receptor binding | - | 0.8768 | 87.68% |
| Androgen receptor binding | - | 0.9233 | 92.33% |
| Thyroid receptor binding | - | 0.7836 | 78.36% |
| Glucocorticoid receptor binding | - | 0.8078 | 80.78% |
| Aromatase binding | - | 0.8545 | 85.45% |
| PPAR gamma | - | 0.5927 | 59.27% |
| Honey bee toxicity | - | 0.9686 | 96.86% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7882 | 78.82% |
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 | 96.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.42% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.37% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.31% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.74% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.13% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.01% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.88% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.25% | 94.66% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.18% | 98.10% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.19% | 93.18% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.02% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.06% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.94% | 94.73% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.55% | 98.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.51% | 97.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.11% | 93.31% |
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 | 21778193 |
| LOTUS | LTS0048960 |
| wikiData | Q77371199 |