5,8-Dihydroxy-10-pentyloxecane-2,7-dione
| Internal ID | b520e6ca-0255-4ef2-956f-8b9466cad85b |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | 5,8-dihydroxy-10-pentyloxecane-2,7-dione |
| SMILES (Canonical) | CCCCCC1CC(C(=O)CC(CCC(=O)O1)O)O |
| SMILES (Isomeric) | CCCCCC1CC(C(=O)CC(CCC(=O)O1)O)O |
| InChI | InChI=1S/C14H24O5/c1-2-3-4-5-11-9-13(17)12(16)8-10(15)6-7-14(18)19-11/h10-11,13,15,17H,2-9H2,1H3 |
| InChI Key | QEJBWCWBMPNCHV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O5 |
| Molecular Weight | 272.34 g/mol |
| Exact Mass | 272.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9087 | 90.87% |
| Caco-2 | + | 0.5829 | 58.29% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7297 | 72.97% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.8671 | 86.71% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8285 | 82.85% |
| P-glycoprotein inhibitior | - | 0.9225 | 92.25% |
| P-glycoprotein substrate | - | 0.6969 | 69.69% |
| CYP3A4 substrate | + | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.6038 | 60.38% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.7910 | 79.10% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.8034 | 80.34% |
| CYP2C8 inhibition | - | 0.7678 | 76.78% |
| CYP inhibitory promiscuity | - | 0.9854 | 98.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7127 | 71.27% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.7017 | 70.17% |
| Skin irritation | - | 0.5251 | 52.51% |
| Skin corrosion | - | 0.8438 | 84.38% |
| Ames mutagenesis | - | 0.8715 | 87.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5460 | 54.60% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5741 | 57.41% |
| skin sensitisation | - | 0.8992 | 89.92% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5076 | 50.76% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4768 | 47.68% |
| Acute Oral Toxicity (c) | III | 0.5683 | 56.83% |
| Estrogen receptor binding | + | 0.5429 | 54.29% |
| Androgen receptor binding | - | 0.5570 | 55.70% |
| Thyroid receptor binding | + | 0.5578 | 55.78% |
| Glucocorticoid receptor binding | + | 0.5962 | 59.62% |
| Aromatase binding | - | 0.8984 | 89.84% |
| PPAR gamma | - | 0.5944 | 59.44% |
| Honey bee toxicity | - | 0.9638 | 96.38% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6947 | 69.47% |
| Fish aquatic toxicity | + | 0.9226 | 92.26% |
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 | 94.22% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.91% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.73% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.18% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.76% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.14% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.96% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.07% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.74% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.70% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.47% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.23% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.96% | 95.62% |
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 | 162961283 |
| LOTUS | LTS0156129 |
| wikiData | Q105219234 |