5-(7,13-Dihydroxytetradec-8-enyl)oxolan-2-one
| Internal ID | 18eb11e8-9f58-4770-b2f0-9a84da6300ff |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 5-(7,13-dihydroxytetradec-8-enyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O4/c1-15(19)9-5-4-7-11-16(20)10-6-2-3-8-12-17-13-14-18(21)22-17/h7,11,15-17,19-20H,2-6,8-10,12-14H2,1H3 |
| InChI Key | LLUBGDHCSCOLNX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H32O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9659 | 96.59% |
| Caco-2 | - | 0.5256 | 52.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7420 | 74.20% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6228 | 62.28% |
| P-glycoprotein inhibitior | - | 0.8280 | 82.80% |
| P-glycoprotein substrate | - | 0.8226 | 82.26% |
| CYP3A4 substrate | + | 0.5352 | 53.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.8132 | 81.32% |
| CYP2C9 inhibition | - | 0.9299 | 92.99% |
| CYP2C19 inhibition | - | 0.8579 | 85.79% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.7035 | 70.35% |
| CYP2C8 inhibition | - | 0.8952 | 89.52% |
| CYP inhibitory promiscuity | - | 0.9339 | 93.39% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9528 | 95.28% |
| Carcinogenicity (trinary) | Non-required | 0.6908 | 69.08% |
| Eye corrosion | - | 0.9552 | 95.52% |
| Eye irritation | - | 0.6803 | 68.03% |
| Skin irritation | + | 0.5372 | 53.72% |
| Skin corrosion | - | 0.8857 | 88.57% |
| Ames mutagenesis | - | 0.7415 | 74.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7053 | 70.53% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8184 | 81.84% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5240 | 52.40% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7648 | 76.48% |
| Acute Oral Toxicity (c) | III | 0.6242 | 62.42% |
| Estrogen receptor binding | - | 0.5451 | 54.51% |
| Androgen receptor binding | - | 0.8459 | 84.59% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | + | 0.6185 | 61.85% |
| Aromatase binding | - | 0.6363 | 63.63% |
| PPAR gamma | + | 0.5791 | 57.91% |
| Honey bee toxicity | - | 0.9263 | 92.63% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9218 | 92.18% |
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 | 94.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.62% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.35% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.99% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.44% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.37% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.56% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.52% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.44% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.35% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.08% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.41% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.35% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.09% | 93.56% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.03% | 92.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.39% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.10% | 98.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.73% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.39% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.07% | 93.18% |
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 | 129686669 |
| LOTUS | LTS0030417 |
| wikiData | Q105153724 |