2-Methoxy-2-methyl-5-undecyloxolan-3-one
| Internal ID | 80f9ab56-c237-4d94-bfa0-89b2f6cc3088 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 2-methoxy-2-methyl-5-undecyloxolan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H32O3/c1-4-5-6-7-8-9-10-11-12-13-15-14-16(18)17(2,19-3)20-15/h15H,4-14H2,1-3H3 |
| InChI Key | VTDDQAZZUPRKJW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H32O3 |
| Molecular Weight | 284.40 g/mol |
| Exact Mass | 284.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | + | 0.8460 | 84.60% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6131 | 61.31% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.9209 | 92.09% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5203 | 52.03% |
| P-glycoprotein inhibitior | - | 0.8329 | 83.29% |
| P-glycoprotein substrate | - | 0.6521 | 65.21% |
| CYP3A4 substrate | + | 0.5248 | 52.48% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8298 | 82.98% |
| CYP3A4 inhibition | - | 0.8408 | 84.08% |
| CYP2C9 inhibition | - | 0.8161 | 81.61% |
| CYP2C19 inhibition | - | 0.6356 | 63.56% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | - | 0.7756 | 77.56% |
| CYP2C8 inhibition | - | 0.6963 | 69.63% |
| CYP inhibitory promiscuity | - | 0.8836 | 88.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6572 | 65.72% |
| Eye corrosion | - | 0.9192 | 91.92% |
| Eye irritation | - | 0.5750 | 57.50% |
| Skin irritation | - | 0.6510 | 65.10% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.7278 | 72.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6717 | 67.17% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5719 | 57.19% |
| skin sensitisation | - | 0.8010 | 80.10% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8192 | 81.92% |
| Acute Oral Toxicity (c) | III | 0.6088 | 60.88% |
| Estrogen receptor binding | - | 0.5115 | 51.15% |
| Androgen receptor binding | + | 0.5328 | 53.28% |
| Thyroid receptor binding | + | 0.7400 | 74.00% |
| Glucocorticoid receptor binding | - | 0.5115 | 51.15% |
| Aromatase binding | - | 0.7403 | 74.03% |
| PPAR gamma | - | 0.5081 | 50.81% |
| Honey bee toxicity | - | 0.9403 | 94.03% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7252 | 72.52% |
| Fish aquatic toxicity | + | 0.8738 | 87.38% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.60% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.41% | 97.79% |
| CHEMBL240 | Q12809 | HERG | 91.27% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.88% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.76% | 99.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.33% | 90.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.37% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.23% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.64% | 92.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.01% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.44% | 97.09% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.62% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.61% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.99% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.73% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.51% | 92.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.09% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85405640 |
| LOTUS | LTS0142042 |
| wikiData | Q105292666 |