N-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienamide
| Internal ID | abb01ce6-ae78-492d-87dc-c961a282f30a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | N-(5,5-dimethyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienamide |
| SMILES (Canonical) | CCCCCCCCC1C(O1)CC=CC=CC(CC(=O)NC2=CC(OC2=O)(C)C)O |
| SMILES (Isomeric) | CCCCCCCCC1C(O1)CC=CC=CC(CC(=O)NC2=CC(OC2=O)(C)C)O |
| InChI | InChI=1S/C24H37NO5/c1-4-5-6-7-8-11-14-20-21(29-20)15-12-9-10-13-18(26)16-22(27)25-19-17-24(2,3)30-23(19)28/h9-10,12-13,17-18,20-21,26H,4-8,11,14-16H2,1-3H3,(H,25,27) |
| InChI Key | MANRNIGLLXPOCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H37NO5 |
| Molecular Weight | 419.60 g/mol |
| Exact Mass | 419.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 88.20 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8876 | 88.76% |
| Caco-2 | - | 0.6947 | 69.47% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.6533 | 65.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8159 | 81.59% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.6556 | 65.56% |
| P-glycoprotein inhibitior | + | 0.6548 | 65.48% |
| P-glycoprotein substrate | - | 0.5853 | 58.53% |
| CYP3A4 substrate | + | 0.6514 | 65.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8660 | 86.60% |
| CYP3A4 inhibition | - | 0.6088 | 60.88% |
| CYP2C9 inhibition | - | 0.7587 | 75.87% |
| CYP2C19 inhibition | - | 0.7747 | 77.47% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.8056 | 80.56% |
| CYP2C8 inhibition | + | 0.4542 | 45.42% |
| CYP inhibitory promiscuity | - | 0.7733 | 77.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5448 | 54.48% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9486 | 94.86% |
| Skin irritation | - | 0.7310 | 73.10% |
| Skin corrosion | - | 0.9044 | 90.44% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3630 | 36.30% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | - | 0.7854 | 78.54% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8575 | 85.75% |
| Acute Oral Toxicity (c) | III | 0.5674 | 56.74% |
| Estrogen receptor binding | + | 0.6768 | 67.68% |
| Androgen receptor binding | + | 0.6329 | 63.29% |
| Thyroid receptor binding | - | 0.6240 | 62.40% |
| Glucocorticoid receptor binding | + | 0.5703 | 57.03% |
| Aromatase binding | - | 0.6439 | 64.39% |
| PPAR gamma | - | 0.5257 | 52.57% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7053 | 70.53% |
| Fish aquatic toxicity | + | 0.9214 | 92.14% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.65% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.63% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.27% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.46% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.64% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.12% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.19% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.58% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.54% | 97.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.54% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.12% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.66% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.63% | 89.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.51% | 92.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.54% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.52% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.29% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.24% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72752923 |
| LOTUS | LTS0264947 |
| wikiData | Q104171509 |