(3-Hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl) acetate
| Internal ID | a93b5b17-73c8-42ec-93f7-ff560bb7de67 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (3-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-8-yl) acetate |
| SMILES (Canonical) | CCCCCC1C(CCC=CC(C(C(=O)O1)C)OC(=O)C)O |
| SMILES (Isomeric) | CCCCCC1C(CCC=CC(C(C(=O)O1)C)OC(=O)C)O |
| InChI | InChI=1S/C17H28O5/c1-4-5-6-11-16-14(19)9-7-8-10-15(21-13(3)18)12(2)17(20)22-16/h8,10,12,14-16,19H,4-7,9,11H2,1-3H3 |
| InChI Key | MIEWCUANQVMLSO-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 | + | 0.9661 | 96.61% |
| Caco-2 | + | 0.6370 | 63.70% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6579 | 65.79% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8491 | 84.91% |
| OATP1B3 inhibitior | + | 0.9055 | 90.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7047 | 70.47% |
| P-glycoprotein inhibitior | - | 0.6533 | 65.33% |
| P-glycoprotein substrate | - | 0.6065 | 60.65% |
| CYP3A4 substrate | + | 0.5754 | 57.54% |
| CYP2C9 substrate | - | 0.8767 | 87.67% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | + | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.9002 | 90.02% |
| CYP2C19 inhibition | - | 0.5457 | 54.57% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.7685 | 76.85% |
| CYP2C8 inhibition | - | 0.8550 | 85.50% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.7291 | 72.91% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.9605 | 96.05% |
| Skin irritation | - | 0.5323 | 53.23% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.8037 | 80.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6811 | 68.11% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6353 | 63.53% |
| skin sensitisation | - | 0.8637 | 86.37% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5328 | 53.28% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5089 | 50.89% |
| Acute Oral Toxicity (c) | III | 0.4197 | 41.97% |
| Estrogen receptor binding | + | 0.6607 | 66.07% |
| Androgen receptor binding | - | 0.6169 | 61.69% |
| Thyroid receptor binding | - | 0.6609 | 66.09% |
| Glucocorticoid receptor binding | - | 0.4742 | 47.42% |
| Aromatase binding | - | 0.8272 | 82.72% |
| PPAR gamma | - | 0.7154 | 71.54% |
| Honey bee toxicity | - | 0.9107 | 91.07% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6457 | 64.57% |
| Fish aquatic toxicity | + | 0.9718 | 97.18% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.86% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.62% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.26% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.36% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.22% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.71% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.44% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.05% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.87% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.45% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.54% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.40% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.49% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.37% | 94.33% |
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 | 76005549 |
| LOTUS | LTS0211174 |
| wikiData | Q104171718 |