(7S,10aR)-7-pentyl-1,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]oxazepin-2-one
| Internal ID | 1cc4922d-9ae9-48ba-b458-64c1f10bf147 |
| Taxonomy | Organoheterocyclic compounds > Oxazepines > 1,4-oxazepines |
| IUPAC Name | (7S,10aR)-7-pentyl-1,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]oxazepin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H25NO2/c1-2-3-4-6-12-7-5-8-13-11-14(16)17-10-9-15(12)13/h12-13H,2-11H2,1H3/t12-,13+/m0/s1 |
| InChI Key | RUEUOZBKUCFMFL-QWHCGFSZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H25NO2 |
| Molecular Weight | 239.35 g/mol |
| Exact Mass | 239.188529040 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (7S,10aR)-7-pentyl-1,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]oxazepin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7s10ar-7-pentyl-1457891010a-octahydropyrido12-d14oxazepin-2-one.jpg "2D Structure of (7S,10aR)-7-pentyl-1,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]oxazepin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | + | 0.8362 | 83.62% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5781 | 57.81% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5169 | 51.69% |
| P-glycoprotein inhibitior | - | 0.9651 | 96.51% |
| P-glycoprotein substrate | - | 0.6523 | 65.23% |
| CYP3A4 substrate | + | 0.5092 | 50.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3965 | 39.65% |
| CYP3A4 inhibition | - | 0.9616 | 96.16% |
| CYP2C9 inhibition | - | 0.9215 | 92.15% |
| CYP2C19 inhibition | - | 0.7020 | 70.20% |
| CYP2D6 inhibition | - | 0.8909 | 89.09% |
| CYP1A2 inhibition | - | 0.5326 | 53.26% |
| CYP2C8 inhibition | - | 0.8729 | 87.29% |
| CYP inhibitory promiscuity | - | 0.9575 | 95.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6198 | 61.98% |
| Eye corrosion | - | 0.9275 | 92.75% |
| Eye irritation | + | 0.7946 | 79.46% |
| Skin irritation | - | 0.7155 | 71.55% |
| Skin corrosion | - | 0.8146 | 81.46% |
| Ames mutagenesis | - | 0.7937 | 79.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6527 | 65.27% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.7476 | 74.76% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7416 | 74.16% |
| Acute Oral Toxicity (c) | III | 0.6948 | 69.48% |
| Estrogen receptor binding | - | 0.9148 | 91.48% |
| Androgen receptor binding | - | 0.5275 | 52.75% |
| Thyroid receptor binding | - | 0.7791 | 77.91% |
| Glucocorticoid receptor binding | - | 0.4801 | 48.01% |
| Aromatase binding | - | 0.8669 | 86.69% |
| PPAR gamma | - | 0.7587 | 75.87% |
| Honey bee toxicity | - | 0.9701 | 97.01% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6682 | 66.82% |
| Fish aquatic toxicity | - | 0.5649 | 56.49% |
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 | 98.49% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.59% | 97.25% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 97.04% | 91.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.16% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.85% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.20% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.82% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.50% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.16% | 96.43% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.01% | 82.38% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.97% | 91.81% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.87% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.76% | 98.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.73% | 90.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.52% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.33% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.68% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.15% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.69% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.39% | 90.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.04% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10537970 |
| LOTUS | LTS0145291 |
| wikiData | Q104664492 |