3-Hexadecyl-4-hydroxy-5-methylideneoxolan-2-one
| Internal ID | 02d44977-6c1f-4045-b8ce-905fcdea9cbf |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h19-20,22H,2-17H2,1H3 |
| InChI Key | IQMPLVCUIKZODQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H38O3 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.6101 | 61.01% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5810 | 58.10% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7614 | 76.14% |
| P-glycoprotein inhibitior | - | 0.7500 | 75.00% |
| P-glycoprotein substrate | - | 0.8443 | 84.43% |
| CYP3A4 substrate | - | 0.5595 | 55.95% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.7775 | 77.75% |
| CYP2C9 inhibition | - | 0.8020 | 80.20% |
| CYP2C19 inhibition | - | 0.5454 | 54.54% |
| CYP2D6 inhibition | - | 0.8981 | 89.81% |
| CYP1A2 inhibition | - | 0.5447 | 54.47% |
| CYP2C8 inhibition | - | 0.8905 | 89.05% |
| CYP inhibitory promiscuity | - | 0.7498 | 74.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6074 | 60.74% |
| Eye corrosion | - | 0.9260 | 92.60% |
| Eye irritation | + | 0.7183 | 71.83% |
| Skin irritation | + | 0.6180 | 61.80% |
| Skin corrosion | - | 0.8480 | 84.80% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5652 | 56.52% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.6633 | 66.33% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7138 | 71.38% |
| Acute Oral Toxicity (c) | III | 0.5841 | 58.41% |
| Estrogen receptor binding | - | 0.6523 | 65.23% |
| Androgen receptor binding | - | 0.5273 | 52.73% |
| Thyroid receptor binding | + | 0.5279 | 52.79% |
| Glucocorticoid receptor binding | - | 0.6688 | 66.88% |
| Aromatase binding | - | 0.8365 | 83.65% |
| PPAR gamma | - | 0.4835 | 48.35% |
| Honey bee toxicity | - | 0.9741 | 97.41% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7672 | 76.72% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 95.57% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.32% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.06% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.31% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.22% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.77% | 99.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.51% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.24% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.20% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.72% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.59% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.04% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.34% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 73835968 |
| LOTUS | LTS0113598 |
| wikiData | Q105118022 |