5-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyloxolan-2-one
| Internal ID | eee095c8-ad19-4052-83cb-a21db16ef83b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O2/c1-12-6-5-9-15(2,3)13(12)7-10-16(4)11-8-14(17)18-16/h13H,1,5-11H2,2-4H3 |
| InChI Key | NTWHYVHXGGLYAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O2 |
| Molecular Weight | 250.38 g/mol |
| Exact Mass | 250.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-2-22-dimethyl-6-methylidenecyclohexylethyl-5-methyloxolan-2-one.jpg "2D Structure of 5-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyloxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.6908 | 69.08% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6432 | 64.32% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.8188 | 81.88% |
| OATP1B3 inhibitior | - | 0.2937 | 29.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6616 | 66.16% |
| P-glycoprotein inhibitior | - | 0.8271 | 82.71% |
| P-glycoprotein substrate | - | 0.9000 | 90.00% |
| CYP3A4 substrate | + | 0.5501 | 55.01% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.6695 | 66.95% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.5064 | 50.64% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.5625 | 56.25% |
| CYP2C8 inhibition | - | 0.7665 | 76.65% |
| CYP inhibitory promiscuity | - | 0.7422 | 74.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.5835 | 58.35% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | + | 0.8237 | 82.37% |
| Skin irritation | + | 0.5579 | 55.79% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4712 | 47.12% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | + | 0.7040 | 70.40% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5487 | 54.87% |
| Acute Oral Toxicity (c) | III | 0.7616 | 76.16% |
| Estrogen receptor binding | - | 0.6787 | 67.87% |
| Androgen receptor binding | - | 0.6235 | 62.35% |
| Thyroid receptor binding | - | 0.5647 | 56.47% |
| Glucocorticoid receptor binding | + | 0.5807 | 58.07% |
| Aromatase binding | - | 0.5707 | 57.07% |
| PPAR gamma | - | 0.7370 | 73.70% |
| Honey bee toxicity | - | 0.8669 | 86.69% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.49% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.33% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.39% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.20% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.74% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.61% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75244752 |
| LOTUS | LTS0191447 |
| wikiData | Q105185704 |