3-[(1r,2r,6r)-5-Oxo-7-oxabicyclo[4.1.0]hept-2-yl]-l-alanine
| Internal ID | 6d1b4697-b5fb-4e20-a0b8-249dceb98f48 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | (2S)-2-amino-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5+,7-,8+/m1/s1 |
| InChI Key | KHVZXXWDPSCGEK-ROHCDXGRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H13NO4 |
| Molecular Weight | 199.20 g/mol |
| Exact Mass | 199.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 92.90 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -0.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| NSC177854 |
| (2S)-2-amino-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid |
| NSC-177854 |
| 7-Oxabicyclo[4.1.0]heptane-2-propanoic acid, (1R-(1.alpha.,2.alpha.(S*),6.alpha.))- |
| 7-Oxabicyclo[4.1.0]heptane-2-propanoic acid, [1R-[1.alpha.,2.alpha.(S*),6.alpha.]]- |
| KHVZXXWDPSCGEK-ROHCDXGRSA-N |
| AKOS006327913 |
![2D Structure of 3-[(1r,2r,6r)-5-Oxo-7-oxabicyclo[4.1.0]hept-2-yl]-l-alanine](https://plantaedb.com/storage/docs/compounds/2023/11/anticapsin.jpg "2D Structure of 3-[(1r,2r,6r)-5-Oxo-7-oxabicyclo[4.1.0]hept-2-yl]-l-alanine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5911 | 59.11% |
| Caco-2 | - | 0.8937 | 89.37% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.3340 | 33.40% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9593 | 95.93% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | - | 0.9692 | 96.92% |
| P-glycoprotein substrate | - | 0.9463 | 94.63% |
| CYP3A4 substrate | - | 0.6297 | 62.97% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.7599 | 75.99% |
| CYP3A4 inhibition | - | 0.8125 | 81.25% |
| CYP2C9 inhibition | - | 0.9312 | 93.12% |
| CYP2C19 inhibition | - | 0.8703 | 87.03% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.8425 | 84.25% |
| CYP2C8 inhibition | - | 0.9444 | 94.44% |
| CYP inhibitory promiscuity | - | 0.9943 | 99.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.8196 | 81.96% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7522 | 75.22% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7766 | 77.66% |
| skin sensitisation | - | 0.8640 | 86.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7304 | 73.04% |
| Acute Oral Toxicity (c) | III | 0.5612 | 56.12% |
| Estrogen receptor binding | - | 0.5738 | 57.38% |
| Androgen receptor binding | - | 0.6676 | 66.76% |
| Thyroid receptor binding | - | 0.7848 | 78.48% |
| Glucocorticoid receptor binding | - | 0.7596 | 75.96% |
| Aromatase binding | - | 0.8608 | 86.08% |
| PPAR gamma | - | 0.6989 | 69.89% |
| Honey bee toxicity | - | 0.9566 | 95.66% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.9006 | 90.06% |
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 | 96.37% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.17% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.29% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.33% | 97.25% |
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 | 72647 |
| LOTUS | LTS0236723 |
| wikiData | Q105141356 |