(8-Hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl) acetate
| Internal ID | 3fd4a8fa-f4b2-410b-aba3-0393b5fe474a |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl) acetate |
| SMILES (Canonical) | CCCCCC1C(CCC=CC(C(C(=O)O1)C)O)OC(=O)C |
| SMILES (Isomeric) | CCCCCC1C(CCC=CC(C(C(=O)O1)C)O)OC(=O)C |
| InChI | InChI=1S/C17H28O5/c1-4-5-6-10-16-15(21-13(3)18)11-8-7-9-14(19)12(2)17(20)22-16/h7,9,12,14-16,19H,4-6,8,10-11H2,1-3H3 |
| InChI Key | QHXMFFURBASZNH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O5 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9423 | 94.23% |
| Caco-2 | + | 0.6836 | 68.36% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5641 | 56.41% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8542 | 85.42% |
| OATP1B3 inhibitior | + | 0.9051 | 90.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6364 | 63.64% |
| P-glycoprotein inhibitior | - | 0.6193 | 61.93% |
| P-glycoprotein substrate | - | 0.6873 | 68.73% |
| CYP3A4 substrate | + | 0.5724 | 57.24% |
| CYP2C9 substrate | - | 0.8767 | 87.67% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | + | 0.5348 | 53.48% |
| CYP2C9 inhibition | - | 0.8961 | 89.61% |
| CYP2C19 inhibition | - | 0.5565 | 55.65% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.6919 | 69.19% |
| CYP2C8 inhibition | - | 0.8249 | 82.49% |
| CYP inhibitory promiscuity | - | 0.9306 | 93.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.7148 | 71.48% |
| Eye corrosion | - | 0.9684 | 96.84% |
| Eye irritation | - | 0.9298 | 92.98% |
| Skin irritation | - | 0.5570 | 55.70% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.7337 | 73.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7438 | 74.38% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6459 | 64.59% |
| skin sensitisation | - | 0.8185 | 81.85% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6672 | 66.72% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5766 | 57.66% |
| Acute Oral Toxicity (c) | III | 0.5243 | 52.43% |
| Estrogen receptor binding | + | 0.5912 | 59.12% |
| Androgen receptor binding | - | 0.6254 | 62.54% |
| Thyroid receptor binding | - | 0.6375 | 63.75% |
| Glucocorticoid receptor binding | - | 0.5828 | 58.28% |
| Aromatase binding | - | 0.8876 | 88.76% |
| PPAR gamma | - | 0.5841 | 58.41% |
| Honey bee toxicity | - | 0.9238 | 92.38% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5721 | 57.21% |
| Fish aquatic toxicity | + | 0.9770 | 97.70% |
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 | 97.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.28% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.24% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.89% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.03% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.97% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.12% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.16% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.61% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.69% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.61% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.27% | 90.08% |
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 | 76005552 |
| LOTUS | LTS0063717 |
| wikiData | Q104195833 |