7-Hydroxy-1-(5-hydroxyhex-1-enyl)-8-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
| Internal ID | f84a529d-d3fc-4676-9bde-fc792a9ff920 |
| Taxonomy | Organoheterocyclic compounds > Azolidines > Oxazolidines > Oxazolidinones |
| IUPAC Name | 7-hydroxy-1-(5-hydroxyhex-1-enyl)-8-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one |
| SMILES (Canonical) | CC1C(CCN2C1C(OC2=O)C=CCCC(C)O)O |
| SMILES (Isomeric) | CC1C(CCN2C1C(OC2=O)C=CCCC(C)O)O |
| InChI | InChI=1S/C14H23NO4/c1-9(16)5-3-4-6-12-13-10(2)11(17)7-8-15(13)14(18)19-12/h4,6,9-13,16-17H,3,5,7-8H2,1-2H3 |
| InChI Key | AUKCGBMIXTUKDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H23NO4 |
| Molecular Weight | 269.34 g/mol |
| Exact Mass | 269.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7-Hydroxy-1-(5-hydroxyhex-1-enyl)-8-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-hydroxy-1-5-hydroxyhex-1-enyl-8-methyl-156788a-hexahydro-13oxazolo34-apyridin-3-one.jpg "2D Structure of 7-Hydroxy-1-(5-hydroxyhex-1-enyl)-8-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9545 | 95.45% |
| Caco-2 | + | 0.7184 | 71.84% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5105 | 51.05% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7073 | 70.73% |
| P-glycoprotein inhibitior | - | 0.9388 | 93.88% |
| P-glycoprotein substrate | - | 0.5380 | 53.80% |
| CYP3A4 substrate | + | 0.5363 | 53.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7047 | 70.47% |
| CYP3A4 inhibition | - | 0.8636 | 86.36% |
| CYP2C9 inhibition | - | 0.9307 | 93.07% |
| CYP2C19 inhibition | - | 0.8491 | 84.91% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | - | 0.8457 | 84.57% |
| CYP2C8 inhibition | - | 0.9749 | 97.49% |
| CYP inhibitory promiscuity | - | 0.9499 | 94.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5846 | 58.46% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9841 | 98.41% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9207 | 92.07% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5859 | 58.59% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8597 | 85.97% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6503 | 65.03% |
| Acute Oral Toxicity (c) | III | 0.5955 | 59.55% |
| Estrogen receptor binding | + | 0.5903 | 59.03% |
| Androgen receptor binding | - | 0.7413 | 74.13% |
| Thyroid receptor binding | - | 0.5190 | 51.90% |
| Glucocorticoid receptor binding | + | 0.6586 | 65.86% |
| Aromatase binding | - | 0.8272 | 82.72% |
| PPAR gamma | - | 0.5153 | 51.53% |
| Honey bee toxicity | - | 0.8836 | 88.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.4157 | 41.57% |
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 | 96.70% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.23% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.24% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.11% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.74% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.45% | 83.82% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.15% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.79% | 93.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 83.56% | 92.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.66% | 90.08% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.60% | 98.46% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.41% | 98.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.44% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.19% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163062387 |
| LOTUS | LTS0167504 |
| wikiData | Q103816438 |