Methyl tumonoate A
| Internal ID | 68095bdc-f336-4c96-9b2e-9c4f71d3695a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | methyl (2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H35NO4/c1-5-6-7-8-9-10-12-15(2)18(22)16(3)19(23)21-14-11-13-17(21)20(24)25-4/h12,16-18,22H,5-11,13-14H2,1-4H3/b15-12+/t16-,17+,18-/m1/s1 |
| InChI Key | SZDORSKCYIOHRW-HOOHWIHRSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H35NO4 |
| Molecular Weight | 353.50 g/mol |
| Exact Mass | 353.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| CHEBI:69213 |
| DTXSID601334490 |
| Q27137552 |
| methyl (2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7789 | 77.89% |
| Caco-2 | + | 0.7339 | 73.39% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6267 | 62.67% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9006 | 90.06% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6297 | 62.97% |
| P-glycoprotein inhibitior | - | 0.5884 | 58.84% |
| P-glycoprotein substrate | + | 0.5406 | 54.06% |
| CYP3A4 substrate | + | 0.5968 | 59.68% |
| CYP2C9 substrate | - | 0.6221 | 62.21% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.9036 | 90.36% |
| CYP2C9 inhibition | - | 0.7893 | 78.93% |
| CYP2C19 inhibition | - | 0.7106 | 71.06% |
| CYP2D6 inhibition | - | 0.8721 | 87.21% |
| CYP1A2 inhibition | - | 0.6851 | 68.51% |
| CYP2C8 inhibition | - | 0.7853 | 78.53% |
| CYP inhibitory promiscuity | - | 0.7206 | 72.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5846 | 58.46% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9364 | 93.64% |
| Skin irritation | - | 0.7868 | 78.68% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7111 | 71.11% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5635 | 56.35% |
| skin sensitisation | - | 0.8765 | 87.65% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6078 | 60.78% |
| Acute Oral Toxicity (c) | III | 0.6510 | 65.10% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5068 | 50.68% |
| Thyroid receptor binding | - | 0.5145 | 51.45% |
| Glucocorticoid receptor binding | + | 0.6808 | 68.08% |
| Aromatase binding | - | 0.7281 | 72.81% |
| PPAR gamma | - | 0.6010 | 60.10% |
| Honey bee toxicity | - | 0.9246 | 92.46% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9304 | 93.04% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.55% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.19% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.02% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.41% | 99.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.06% | 97.47% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.95% | 99.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.85% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.65% | 96.47% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.13% | 92.12% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.06% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.78% | 94.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.60% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.57% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.14% | 91.81% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.88% | 94.66% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.24% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.97% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.81% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.50% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.44% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.72% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.60% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.21% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.47% | 98.03% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 84.22% | 98.44% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.99% | 90.17% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.96% | 95.36% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.89% | 97.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.67% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.26% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.01% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.98% | 96.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.85% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.71% | 93.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.37% | 91.03% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.77% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.35% | 82.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.33% | 98.10% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.32% | 96.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.90% | 90.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.55% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.27% | 92.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.03% | 94.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 10498274 |
| LOTUS | LTS0227352 |
| wikiData | Q27137552 |