(3Z)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
| Internal ID | f2e5f9d9-7df3-4db8-be4b-687d2c166ed4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3Z)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/b4-1- |
| InChI Key | NABDJFSYSZIMMH-RJRFIUFISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H7NO5 |
| Molecular Weight | 197.14 g/mol |
| Exact Mass | 197.03242232 g/mol |
| Topological Polar Surface Area (TPSA) | 83.90 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3Z)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3z-7-oxo-3-2-oxoethylidene-4-oxa-1-azabicyclo320heptane-2-carboxylic-acid.jpg "2D Structure of (3Z)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9599 | 95.99% |
| Caco-2 | - | 0.7829 | 78.29% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5255 | 52.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9377 | 93.77% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8317 | 83.17% |
| BSEP inhibitior | - | 0.9361 | 93.61% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.9402 | 94.02% |
| CYP3A4 substrate | - | 0.5875 | 58.75% |
| CYP2C9 substrate | - | 0.7935 | 79.35% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.9734 | 97.34% |
| CYP2C9 inhibition | - | 0.8718 | 87.18% |
| CYP2C19 inhibition | - | 0.8546 | 85.46% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.8856 | 88.56% |
| CYP2C8 inhibition | - | 0.9624 | 96.24% |
| CYP inhibitory promiscuity | - | 0.9943 | 99.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4663 | 46.63% |
| Eye corrosion | - | 0.9593 | 95.93% |
| Eye irritation | + | 0.7925 | 79.25% |
| Skin irritation | - | 0.7171 | 71.71% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9242 | 92.42% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.9100 | 91.00% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5052 | 50.52% |
| Acute Oral Toxicity (c) | III | 0.4424 | 44.24% |
| Estrogen receptor binding | - | 0.8398 | 83.98% |
| Androgen receptor binding | - | 0.4934 | 49.34% |
| Thyroid receptor binding | - | 0.8285 | 82.85% |
| Glucocorticoid receptor binding | - | 0.6139 | 61.39% |
| Aromatase binding | - | 0.8737 | 87.37% |
| PPAR gamma | - | 0.5378 | 53.78% |
| Honey bee toxicity | - | 0.9248 | 92.48% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.7444 | 74.44% |
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 | 89.95% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.69% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.50% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.96% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6276463 |
| LOTUS | LTS0248402 |
| wikiData | Q105176145 |