(Z)-N-15-carboxypentadec-9-enoyl-L-alanine methyl ester
| Internal ID | c0b08cc5-40ea-4b9b-903c-a39917385381 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H35NO5/c1-17(20(25)26-2)21-18(22)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(23)24/h4,6,17H,3,5,7-16H2,1-2H3,(H,21,22)(H,23,24)/b6-4-/t17-/m0/s1 |
| InChI Key | JHECJXSLIKXCBD-AATOQMJSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H35NO5 |
| Molecular Weight | 369.50 g/mol |
| Exact Mass | 369.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7082 | 70.82% |
| Caco-2 | - | 0.6509 | 65.09% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8461 | 84.61% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8586 | 85.86% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.7305 | 73.05% |
| P-glycoprotein inhibitior | - | 0.4623 | 46.23% |
| P-glycoprotein substrate | - | 0.8283 | 82.83% |
| CYP3A4 substrate | - | 0.5168 | 51.68% |
| CYP2C9 substrate | + | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.9446 | 94.46% |
| CYP2C9 inhibition | - | 0.8812 | 88.12% |
| CYP2C19 inhibition | - | 0.9513 | 95.13% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.9132 | 91.32% |
| CYP2C8 inhibition | - | 0.9419 | 94.19% |
| CYP inhibitory promiscuity | - | 0.9384 | 93.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6672 | 66.72% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.8113 | 81.13% |
| Skin irritation | - | 0.8773 | 87.73% |
| Skin corrosion | - | 0.9771 | 97.71% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7474 | 74.74% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6591 | 65.91% |
| skin sensitisation | - | 0.9478 | 94.78% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6937 | 69.37% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7293 | 72.93% |
| Acute Oral Toxicity (c) | III | 0.5558 | 55.58% |
| Estrogen receptor binding | - | 0.5364 | 53.64% |
| Androgen receptor binding | - | 0.8318 | 83.18% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5514 | 55.14% |
| Aromatase binding | - | 0.6613 | 66.13% |
| PPAR gamma | + | 0.6910 | 69.10% |
| Honey bee toxicity | - | 0.9412 | 94.12% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4168 | 41.68% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.73% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.51% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.73% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.44% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.37% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.32% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.45% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.69% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.50% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.44% | 83.82% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.43% | 97.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.33% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.79% | 94.33% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.07% | 92.26% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.90% | 95.71% |
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 | 139589880 |
| LOTUS | LTS0024382 |
| wikiData | Q105127921 |