10-Methyldodecan-5-olide
| Internal ID | 7f4e5d19-6d9f-4f6b-b695-23988a45d786 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 6-(5-methylheptyl)oxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H24O2/c1-3-11(2)7-4-5-8-12-9-6-10-13(14)15-12/h11-12H,3-10H2,1-2H3 |
| InChI Key | UXLFQDAATOVVOK-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C13H24O2 |
| Molecular Weight | 212.33 g/mol |
| Exact Mass | 212.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| SCHEMBL17866723 |
| UXLFQDAATOVVOK-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.8607 | 86.07% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4491 | 44.91% |
| OATP2B1 inhibitior | - | 0.8449 | 84.49% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7077 | 70.77% |
| P-glycoprotein inhibitior | - | 0.9468 | 94.68% |
| P-glycoprotein substrate | - | 0.8295 | 82.95% |
| CYP3A4 substrate | - | 0.5342 | 53.42% |
| CYP2C9 substrate | + | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.8754 | 87.54% |
| CYP2C9 inhibition | - | 0.8976 | 89.76% |
| CYP2C19 inhibition | - | 0.7811 | 78.11% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.6926 | 69.26% |
| CYP2C8 inhibition | - | 0.9566 | 95.66% |
| CYP inhibitory promiscuity | - | 0.9365 | 93.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6811 | 68.11% |
| Eye corrosion | + | 0.5202 | 52.02% |
| Eye irritation | + | 0.8862 | 88.62% |
| Skin irritation | - | 0.5137 | 51.37% |
| Skin corrosion | - | 0.9040 | 90.40% |
| Ames mutagenesis | - | 0.7883 | 78.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5058 | 50.58% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6606 | 66.06% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8071 | 80.71% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6085 | 60.85% |
| Acute Oral Toxicity (c) | III | 0.9306 | 93.06% |
| Estrogen receptor binding | - | 0.8267 | 82.67% |
| Androgen receptor binding | - | 0.8960 | 89.60% |
| Thyroid receptor binding | - | 0.7457 | 74.57% |
| Glucocorticoid receptor binding | - | 0.8483 | 84.83% |
| Aromatase binding | - | 0.8424 | 84.24% |
| PPAR gamma | - | 0.5994 | 59.94% |
| Honey bee toxicity | - | 0.9716 | 97.16% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8166 | 81.66% |
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 | 96.74% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.62% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.81% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.58% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.40% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.84% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.53% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.11% | 96.47% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.40% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.47% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.41% | 96.38% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.69% | 98.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.61% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.60% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.17% | 93.18% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.49% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21778196 |
| LOTUS | LTS0173722 |
| wikiData | Q77569728 |