methyl 3-pentadec-1-enyl-2H-azirine-2-carboxylate
| Internal ID | 0c3bb1a7-b806-4f91-85f8-213d1757be78 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl 3-pentadec-1-enyl-2H-azirine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20-17)19(21)22-2/h15-16,18H,3-14H2,1-2H3 |
| InChI Key | UOLCWKPNWDZCIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H33NO2 |
| Molecular Weight | 307.50 g/mol |
| Exact Mass | 307.251129295 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.6515 | 65.15% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4562 | 45.62% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8640 | 86.40% |
| P-glycoprotein inhibitior | - | 0.7329 | 73.29% |
| P-glycoprotein substrate | - | 0.7925 | 79.25% |
| CYP3A4 substrate | - | 0.5078 | 50.78% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8946 | 89.46% |
| CYP3A4 inhibition | - | 0.8400 | 84.00% |
| CYP2C9 inhibition | - | 0.7704 | 77.04% |
| CYP2C19 inhibition | - | 0.7310 | 73.10% |
| CYP2D6 inhibition | - | 0.8452 | 84.52% |
| CYP1A2 inhibition | - | 0.5319 | 53.19% |
| CYP2C8 inhibition | - | 0.7316 | 73.16% |
| CYP inhibitory promiscuity | - | 0.7465 | 74.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6018 | 60.18% |
| Eye corrosion | - | 0.9123 | 91.23% |
| Eye irritation | + | 0.5942 | 59.42% |
| Skin irritation | - | 0.6060 | 60.60% |
| Skin corrosion | - | 0.8945 | 89.45% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8036 | 80.36% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.7198 | 71.98% |
| skin sensitisation | - | 0.5927 | 59.27% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6550 | 65.50% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5353 | 53.53% |
| Acute Oral Toxicity (c) | III | 0.6318 | 63.18% |
| Estrogen receptor binding | - | 0.6117 | 61.17% |
| Androgen receptor binding | + | 0.5716 | 57.16% |
| Thyroid receptor binding | - | 0.5055 | 50.55% |
| Glucocorticoid receptor binding | + | 0.6159 | 61.59% |
| Aromatase binding | - | 0.7836 | 78.36% |
| PPAR gamma | + | 0.5405 | 54.05% |
| Honey bee toxicity | - | 0.9639 | 96.39% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8475 | 84.75% |
| Fish aquatic toxicity | + | 0.9167 | 91.67% |
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 | 97.68% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.15% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.82% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.29% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.18% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.82% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.53% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.51% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.31% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.89% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.04% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.89% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.19% | 91.81% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.69% | 96.90% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.45% | 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 | 358006 |
| LOTUS | LTS0089137 |
| wikiData | Q105276431 |