N-[5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]octa-2,4-dienamide
| Internal ID | 37112855-36ea-4800-a031-afe8707bc20c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | N-[5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]octa-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24N2O5/c1-2-3-4-5-6-7-13(21)19-11-10-17(23,9-8-12(18)20)16-15(24-16)14(11)22/h4-7,10,14-16,22-23H,2-3,8-9H2,1H3,(H2,18,20)(H,19,21) |
| InChI Key | IDYBPXGFXNUWQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24N2O5 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-[5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]octa-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-5-3-amino-3-oxopropyl-25-dihydroxy-7-oxabicyclo410hept-3-en-3-ylocta-24-dienamide.jpg "2D Structure of N-[5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]octa-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5900 | 59.00% |
| Caco-2 | - | 0.8372 | 83.72% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4872 | 48.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | - | 0.8376 | 83.76% |
| P-glycoprotein inhibitior | - | 0.8783 | 87.83% |
| P-glycoprotein substrate | - | 0.5365 | 53.65% |
| CYP3A4 substrate | + | 0.5995 | 59.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.7494 | 74.94% |
| CYP2C9 inhibition | - | 0.8168 | 81.68% |
| CYP2C19 inhibition | - | 0.7657 | 76.57% |
| CYP2D6 inhibition | - | 0.9077 | 90.77% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | - | 0.6795 | 67.95% |
| CYP inhibitory promiscuity | - | 0.8699 | 86.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5901 | 59.01% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9929 | 99.29% |
| Skin irritation | - | 0.7566 | 75.66% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5357 | 53.57% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5218 | 52.18% |
| skin sensitisation | - | 0.8320 | 83.20% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5578 | 55.78% |
| Acute Oral Toxicity (c) | III | 0.5681 | 56.81% |
| Estrogen receptor binding | + | 0.8132 | 81.32% |
| Androgen receptor binding | + | 0.5779 | 57.79% |
| Thyroid receptor binding | + | 0.5367 | 53.67% |
| Glucocorticoid receptor binding | + | 0.7650 | 76.50% |
| Aromatase binding | + | 0.7306 | 73.06% |
| PPAR gamma | + | 0.6364 | 63.64% |
| Honey bee toxicity | - | 0.9109 | 91.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.6647 | 66.47% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.53% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.08% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.02% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.32% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.64% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.06% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.74% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.14% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.88% | 89.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.81% | 80.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.22% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.00% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815901 |
| LOTUS | LTS0183278 |
| wikiData | Q104168694 |