(2S,3Z)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
| Internal ID | ee68ec9b-7544-48d1-99b3-517b7354dc38 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (2S,3Z)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6?,7-/m0/s1 |
| InChI Key | GQHALSXZONOXGJ-WPPYUPNMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H10N2O4 |
| Molecular Weight | 198.18 g/mol |
| Exact Mass | 198.06405680 g/mol |
| Topological Polar Surface Area (TPSA) | 92.90 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -1.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2S,3Z)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s3z-3-2-aminoethylidene-7-oxo-4-oxa-1-azabicyclo320heptane-2-carboxylic-acid.jpg "2D Structure of (2S,3Z)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8893 | 88.93% |
| Caco-2 | - | 0.8252 | 82.52% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4107 | 41.07% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.9524 | 95.24% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9112 | 91.12% |
| P-glycoprotein inhibitior | - | 0.9731 | 97.31% |
| P-glycoprotein substrate | - | 0.8970 | 89.70% |
| CYP3A4 substrate | - | 0.5983 | 59.83% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.7773 | 77.73% |
| CYP3A4 inhibition | - | 0.9825 | 98.25% |
| CYP2C9 inhibition | - | 0.9205 | 92.05% |
| CYP2C19 inhibition | - | 0.9017 | 90.17% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.9041 | 90.41% |
| CYP2C8 inhibition | - | 0.9601 | 96.01% |
| CYP inhibitory promiscuity | - | 0.9953 | 99.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5155 | 51.55% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.5826 | 58.26% |
| Skin irritation | - | 0.7467 | 74.67% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8245 | 82.45% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7169 | 71.69% |
| skin sensitisation | - | 0.9151 | 91.51% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6621 | 66.21% |
| Acute Oral Toxicity (c) | III | 0.4641 | 46.41% |
| Estrogen receptor binding | - | 0.7357 | 73.57% |
| Androgen receptor binding | - | 0.5220 | 52.20% |
| Thyroid receptor binding | - | 0.7105 | 71.05% |
| Glucocorticoid receptor binding | - | 0.7311 | 73.11% |
| Aromatase binding | - | 0.7875 | 78.75% |
| PPAR gamma | + | 0.5907 | 59.07% |
| Honey bee toxicity | - | 0.9278 | 92.78% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.8780 | 87.80% |
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 | 92.29% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.20% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.65% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.68% | 97.09% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.45% | 80.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163078494 |
| LOTUS | LTS0256049 |
| wikiData | Q105015373 |