L-Alanyl-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]-L-alanine
| Internal ID | 2dcd05d5-b924-45c1-96cd-b5350ffe8d8a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6+,7-,9+,10-/m0/s1 |
| InChI Key | XFOUAXMJRHNTOP-ZABDLSDTSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C12H18N2O5 |
| Molecular Weight | 270.28 g/mol |
| Exact Mass | 270.12157168 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -0.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid |
| SCHEMBL227917 |
| DTXSID70183617 |
| L-alanyl-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine |
![2D Structure of L-Alanyl-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]-L-alanine](https://plantaedb.com/storage/docs/compounds/2023/11/bacilysin.jpg "2D Structure of L-Alanyl-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]-L-alanine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5795 | 57.95% |
| Caco-2 | - | 0.8570 | 85.70% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4940 | 49.40% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9225 | 92.25% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | - | 0.9867 | 98.67% |
| P-glycoprotein inhibitior | - | 0.9532 | 95.32% |
| P-glycoprotein substrate | - | 0.7675 | 76.75% |
| CYP3A4 substrate | - | 0.5238 | 52.38% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8124 | 81.24% |
| CYP3A4 inhibition | - | 0.8844 | 88.44% |
| CYP2C9 inhibition | - | 0.9188 | 91.88% |
| CYP2C19 inhibition | - | 0.8550 | 85.50% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | - | 0.8943 | 89.43% |
| CYP2C8 inhibition | - | 0.9394 | 93.94% |
| CYP inhibitory promiscuity | - | 0.9888 | 98.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6219 | 62.19% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9930 | 99.30% |
| Skin irritation | - | 0.7715 | 77.15% |
| Skin corrosion | - | 0.9104 | 91.04% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5931 | 59.31% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7516 | 75.16% |
| skin sensitisation | - | 0.8874 | 88.74% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6008 | 60.08% |
| Acute Oral Toxicity (c) | III | 0.6188 | 61.88% |
| Estrogen receptor binding | + | 0.5646 | 56.46% |
| Androgen receptor binding | - | 0.6252 | 62.52% |
| Thyroid receptor binding | - | 0.6249 | 62.49% |
| Glucocorticoid receptor binding | - | 0.5705 | 57.05% |
| Aromatase binding | - | 0.7626 | 76.26% |
| PPAR gamma | - | 0.6692 | 66.92% |
| Honey bee toxicity | - | 0.9444 | 94.44% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.8971 | 89.71% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.83% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.51% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.67% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.48% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.23% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.64% | 98.33% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 87.26% | 98.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.22% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.56% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 83.56% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.50% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.47% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.13% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.48% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.13% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
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 | 10901668 |
| LOTUS | LTS0074307 |
| wikiData | Q105327140 |