10-Methyldodecan-4-olide
| Internal ID | 698e3ff3-ee15-4ee5-8477-2106c0813800 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 5-(6-methyloctyl)oxolan-2-one |
| SMILES (Canonical) | CCC(C)CCCCCC1CCC(=O)O1 |
| SMILES (Isomeric) | CCC(C)CCCCCC1CCC(=O)O1 |
| InChI | InChI=1S/C13H24O2/c1-3-11(2)7-5-4-6-8-12-9-10-13(14)15-12/h11-12H,3-10H2,1-2H3 |
| InChI Key | PVESYPDFVMTIBG-UHFFFAOYSA-N |
| Popularity | 2 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 | 4.10 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| SCHEMBL17867265 |
| PVESYPDFVMTIBG-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.8586 | 85.86% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4362 | 43.62% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.9495 | 94.95% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6856 | 68.56% |
| P-glycoprotein inhibitior | - | 0.9184 | 91.84% |
| P-glycoprotein substrate | - | 0.8523 | 85.23% |
| CYP3A4 substrate | - | 0.5458 | 54.58% |
| CYP2C9 substrate | + | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.8621 | 86.21% |
| CYP2C9 inhibition | - | 0.8617 | 86.17% |
| CYP2C19 inhibition | - | 0.7032 | 70.32% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.6605 | 66.05% |
| CYP2C8 inhibition | - | 0.9446 | 94.46% |
| CYP inhibitory promiscuity | - | 0.8993 | 89.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6951 | 69.51% |
| Eye corrosion | + | 0.5492 | 54.92% |
| Eye irritation | + | 0.9356 | 93.56% |
| Skin irritation | + | 0.6361 | 63.61% |
| Skin corrosion | - | 0.9096 | 90.96% |
| Ames mutagenesis | - | 0.8220 | 82.20% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6816 | 68.16% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5956 | 59.56% |
| Acute Oral Toxicity (c) | III | 0.7936 | 79.36% |
| Estrogen receptor binding | - | 0.8462 | 84.62% |
| Androgen receptor binding | - | 0.8442 | 84.42% |
| Thyroid receptor binding | - | 0.7636 | 76.36% |
| Glucocorticoid receptor binding | - | 0.6647 | 66.47% |
| Aromatase binding | - | 0.7918 | 79.18% |
| PPAR gamma | - | 0.6907 | 69.07% |
| Honey bee toxicity | - | 0.9700 | 97.00% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8688 | 86.88% |
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 | 94.58% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.99% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.25% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.68% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.76% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.58% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.57% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.13% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.97% | 94.66% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.34% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.12% | 93.18% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.09% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.37% | 99.17% |
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 | 21778195 |
| LOTUS | LTS0201689 |
| wikiData | Q75065385 |