3-Methyl-4-(4,6,8-trimethylnonan-2-yl)oxetan-2-one
| Internal ID | 734ae888-d0b7-4217-94e6-2cb4ee030c9d |
| Taxonomy | Organoheterocyclic compounds > Lactones > Beta propiolactones |
| IUPAC Name | 3-methyl-4-(4,6,8-trimethylnonan-2-yl)oxetan-2-one |
| SMILES (Canonical) | CC1C(OC1=O)C(C)CC(C)CC(C)CC(C)C |
| SMILES (Isomeric) | CC1C(OC1=O)C(C)CC(C)CC(C)CC(C)C |
| InChI | InChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3 |
| InChI Key | CFHHQGFWTMEJQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O2 |
| Molecular Weight | 254.41 g/mol |
| Exact Mass | 254.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | - | 0.5634 | 56.34% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6016 | 60.16% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9433 | 94.33% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6713 | 67.13% |
| P-glycoprotein inhibitior | - | 0.8552 | 85.52% |
| P-glycoprotein substrate | - | 0.7855 | 78.55% |
| CYP3A4 substrate | - | 0.5851 | 58.51% |
| CYP2C9 substrate | + | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.9747 | 97.47% |
| CYP2C9 inhibition | - | 0.7967 | 79.67% |
| CYP2C19 inhibition | - | 0.7573 | 75.73% |
| CYP2D6 inhibition | - | 0.9398 | 93.98% |
| CYP1A2 inhibition | - | 0.7725 | 77.25% |
| CYP2C8 inhibition | - | 0.9916 | 99.16% |
| CYP inhibitory promiscuity | - | 0.9479 | 94.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.4629 | 46.29% |
| Eye corrosion | - | 0.5554 | 55.54% |
| Eye irritation | - | 0.6614 | 66.14% |
| Skin irritation | - | 0.5344 | 53.44% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7709 | 77.09% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | + | 0.4913 | 49.13% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7310 | 73.10% |
| Acute Oral Toxicity (c) | III | 0.6639 | 66.39% |
| Estrogen receptor binding | - | 0.6482 | 64.82% |
| Androgen receptor binding | - | 0.6718 | 67.18% |
| Thyroid receptor binding | - | 0.5764 | 57.64% |
| Glucocorticoid receptor binding | - | 0.6802 | 68.02% |
| Aromatase binding | - | 0.5619 | 56.19% |
| PPAR gamma | - | 0.7028 | 70.28% |
| Honey bee toxicity | - | 0.8837 | 88.37% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7977 | 79.77% |
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 | 93.63% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.55% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.21% | 96.47% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.49% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.69% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.60% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.01% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.54% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.25% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75039901 |
| LOTUS | LTS0048798 |
| wikiData | Q104956549 |