O-(2-(3-methyloxiranyl) cinnamoyl) threonine
| Internal ID | d1d7aaa0-78b3-46a1-8835-26b32ca8756e |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | (2S,3S)-2-amino-3-[(E)-3-[2-(3-methyloxiran-2-yl)phenyl]prop-2-enoyl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19NO5/c1-9(14(17)16(19)20)21-13(18)8-7-11-5-3-4-6-12(11)15-10(2)22-15/h3-10,14-15H,17H2,1-2H3,(H,19,20)/b8-7+/t9-,10?,14-,15?/m0/s1 |
| InChI Key | ODWSYVQLIHQQPN-AIUXAJILSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19NO5 |
| Molecular Weight | 305.32 g/mol |
| Exact Mass | 305.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9262 | 92.62% |
| Caco-2 | - | 0.6294 | 62.94% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6703 | 67.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5976 | 59.76% |
| P-glycoprotein inhibitior | - | 0.8473 | 84.73% |
| P-glycoprotein substrate | - | 0.8533 | 85.33% |
| CYP3A4 substrate | + | 0.5143 | 51.43% |
| CYP2C9 substrate | + | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.8948 | 89.48% |
| CYP2C9 inhibition | - | 0.7831 | 78.31% |
| CYP2C19 inhibition | - | 0.7412 | 74.12% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.8051 | 80.51% |
| CYP2C8 inhibition | - | 0.5802 | 58.02% |
| CYP inhibitory promiscuity | - | 0.8489 | 84.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7254 | 72.54% |
| Carcinogenicity (trinary) | Non-required | 0.6624 | 66.24% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9757 | 97.57% |
| Skin irritation | - | 0.8346 | 83.46% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6195 | 61.95% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8612 | 86.12% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6810 | 68.10% |
| Acute Oral Toxicity (c) | III | 0.6122 | 61.22% |
| Estrogen receptor binding | + | 0.7359 | 73.59% |
| Androgen receptor binding | + | 0.5206 | 52.06% |
| Thyroid receptor binding | - | 0.6569 | 65.69% |
| Glucocorticoid receptor binding | + | 0.6670 | 66.70% |
| Aromatase binding | + | 0.7246 | 72.46% |
| PPAR gamma | - | 0.8217 | 82.17% |
| Honey bee toxicity | - | 0.8697 | 86.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8726 | 87.26% |
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 | 96.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.37% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.97% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.71% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.11% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.48% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.30% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.18% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.02% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.34% | 96.47% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.03% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163153296 |
| LOTUS | LTS0158476 |
| wikiData | Q105190075 |