(2S,3Z,5S)-3-[[(2-aminoacetyl)amino]methylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
| Internal ID | 5e45d8d9-2082-4eff-9ccc-c74fabcf56b7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (2S,3Z,5S)-3-[[(2-aminoacetyl)amino]methylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11N3O5/c10-2-5(13)11-3-4-8(9(15)16)12-6(14)1-7(12)17-4/h3,7-8H,1-2,10H2,(H,11,13)(H,15,16)/b4-3-/t7-,8-/m0/s1 |
| InChI Key | ZKEFDYULAFPJFJ-FBJRUSGASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H11N3O5 |
| Molecular Weight | 241.20 g/mol |
| Exact Mass | 241.06987046 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | -4.60 |
| Atomic LogP (AlogP) | -2.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S,3Z,5S)-3-[[(2-aminoacetyl)amino]methylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d23e0570-8607-11ee-bec4-89268d043273.jpg "2D Structure of (2S,3Z,5S)-3-[[(2-aminoacetyl)amino]methylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8170 | 81.70% |
| Caco-2 | - | 0.8951 | 89.51% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4807 | 48.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9314 | 93.14% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | - | 0.9757 | 97.57% |
| P-glycoprotein substrate | - | 0.8042 | 80.42% |
| CYP3A4 substrate | - | 0.5265 | 52.65% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.7964 | 79.64% |
| CYP3A4 inhibition | - | 0.9797 | 97.97% |
| CYP2C9 inhibition | - | 0.8935 | 89.35% |
| CYP2C19 inhibition | - | 0.8807 | 88.07% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.8597 | 85.97% |
| CYP2C8 inhibition | - | 0.8954 | 89.54% |
| CYP inhibitory promiscuity | - | 0.9943 | 99.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5216 | 52.16% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9791 | 97.91% |
| Skin irritation | - | 0.7482 | 74.82% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8804 | 88.04% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6502 | 65.02% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6593 | 65.93% |
| Acute Oral Toxicity (c) | III | 0.5438 | 54.38% |
| Estrogen receptor binding | - | 0.7403 | 74.03% |
| Androgen receptor binding | - | 0.5107 | 51.07% |
| Thyroid receptor binding | - | 0.6891 | 68.91% |
| Glucocorticoid receptor binding | - | 0.6927 | 69.27% |
| Aromatase binding | - | 0.8219 | 82.19% |
| PPAR gamma | + | 0.7154 | 71.54% |
| Honey bee toxicity | - | 0.9072 | 90.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.8645 | 86.45% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.05% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.97% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.49% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.61% | 99.17% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.26% | 80.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.25% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.12% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.36% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.69% | 94.45% |
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 | 163190015 |
| LOTUS | LTS0211275 |
| wikiData | Q104667200 |