N-(2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl)dec-2-enamide
| Internal ID | 0f65c416-d4e8-4287-9282-904289054bda |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | N-(2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl)dec-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H27NO5/c1-2-3-4-5-6-7-8-9-16(22)20-13-12-19(25-18(13)23)15(21)11-10-14-17(19)24-14/h8-11,13-14,17-18,23H,2-7,12H2,1H3,(H,20,22) |
| InChI Key | UPQMGPGUBWPRQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H27NO5 |
| Molecular Weight | 349.40 g/mol |
| Exact Mass | 349.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 88.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-(2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl)dec-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-hydroxy-4-oxospiro7-oxabicyclo410hept-2-ene-55-oxolane-3-yldec-2-enamide.jpg "2D Structure of N-(2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl)dec-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7814 | 78.14% |
| Caco-2 | - | 0.7937 | 79.37% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6573 | 65.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8011 | 80.11% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.8454 | 84.54% |
| P-glycoprotein inhibitior | - | 0.6632 | 66.32% |
| P-glycoprotein substrate | - | 0.5670 | 56.70% |
| CYP3A4 substrate | + | 0.6429 | 64.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.7527 | 75.27% |
| CYP2C9 inhibition | - | 0.8404 | 84.04% |
| CYP2C19 inhibition | - | 0.8094 | 80.94% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.8465 | 84.65% |
| CYP2C8 inhibition | - | 0.6490 | 64.90% |
| CYP inhibitory promiscuity | - | 0.9083 | 90.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5418 | 54.18% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9774 | 97.74% |
| Skin irritation | - | 0.7231 | 72.31% |
| Skin corrosion | - | 0.9129 | 91.29% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4283 | 42.83% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5606 | 56.06% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6453 | 64.53% |
| Acute Oral Toxicity (c) | III | 0.5468 | 54.68% |
| Estrogen receptor binding | + | 0.6339 | 63.39% |
| Androgen receptor binding | + | 0.5424 | 54.24% |
| Thyroid receptor binding | - | 0.5564 | 55.64% |
| Glucocorticoid receptor binding | - | 0.5182 | 51.82% |
| Aromatase binding | - | 0.5713 | 57.13% |
| PPAR gamma | + | 0.5324 | 53.24% |
| Honey bee toxicity | - | 0.9306 | 93.06% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7075 | 70.75% |
| Fish aquatic toxicity | + | 0.9401 | 94.01% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.01% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.36% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.82% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.33% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.48% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.73% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.91% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.95% | 89.34% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.77% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.18% | 92.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.91% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.88% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.81% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.57% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.41% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.18% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.26% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.00% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.86% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162889839 |
| LOTUS | LTS0027118 |
| wikiData | Q104198637 |