methyl (5E,8R,9E)-3-(2-amino-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienoate
| Internal ID | a2948925-abd0-4e24-9e1a-3298a2bf0e65 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (5E,8R,9E)-3-(2-amino-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25NO4/c1-5-12(2)9-13(3)15(19)8-6-7-14(10-16(18)20)11-17(21)22-4/h5-6,8-9,13-14H,1,7,10-11H2,2-4H3,(H2,18,20)/b8-6+,12-9+/t13-,14?/m1/s1 |
| InChI Key | ZNFQCOMBCJJHME-JGFBIFIUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H25NO4 |
| Molecular Weight | 307.40 g/mol |
| Exact Mass | 307.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 86.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9526 | 95.26% |
| Caco-2 | - | 0.5517 | 55.17% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5490 | 54.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6089 | 60.89% |
| P-glycoprotein inhibitior | - | 0.8855 | 88.55% |
| P-glycoprotein substrate | - | 0.6437 | 64.37% |
| CYP3A4 substrate | + | 0.5388 | 53.88% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8990 | 89.90% |
| CYP3A4 inhibition | - | 0.7472 | 74.72% |
| CYP2C9 inhibition | - | 0.8170 | 81.70% |
| CYP2C19 inhibition | - | 0.7356 | 73.56% |
| CYP2D6 inhibition | - | 0.8959 | 89.59% |
| CYP1A2 inhibition | - | 0.7416 | 74.16% |
| CYP2C8 inhibition | - | 0.8167 | 81.67% |
| CYP inhibitory promiscuity | - | 0.7571 | 75.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6911 | 69.11% |
| Carcinogenicity (trinary) | Non-required | 0.6299 | 62.99% |
| Eye corrosion | - | 0.9575 | 95.75% |
| Eye irritation | - | 0.9895 | 98.95% |
| Skin irritation | - | 0.8060 | 80.60% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4100 | 41.00% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5716 | 57.16% |
| skin sensitisation | - | 0.8905 | 89.05% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6053 | 60.53% |
| Acute Oral Toxicity (c) | III | 0.5891 | 58.91% |
| Estrogen receptor binding | + | 0.7549 | 75.49% |
| Androgen receptor binding | - | 0.6085 | 60.85% |
| Thyroid receptor binding | - | 0.6271 | 62.71% |
| Glucocorticoid receptor binding | + | 0.6631 | 66.31% |
| Aromatase binding | - | 0.6327 | 63.27% |
| PPAR gamma | - | 0.5990 | 59.90% |
| Honey bee toxicity | - | 0.7876 | 78.76% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.4724 | 47.24% |
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 | 95.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.61% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.89% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.77% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.32% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.55% | 96.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.62% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.32% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.83% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.40% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.24% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.73% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.45% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.92% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.39% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.01% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163116260 |
| LOTUS | LTS0120753 |
| wikiData | Q105380032 |