(7R)-8-oxo-3-prop-2-enyl-7-(thiophene-2-carbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
| Internal ID | ab863a71-d2f3-4c73-b251-e88b052148fb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (7R)-8-oxo-3-prop-2-enyl-7-(thiophene-2-carbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| SMILES (Canonical) | C=CCC1=C(N2C(C(C2=O)NC(=O)C3=CC=CS3)SC1)C(=O)O |
| SMILES (Isomeric) | C=CCC1=C(N2C([C@@H](C2=O)NC(=O)C3=CC=CS3)SC1)C(=O)O |
| InChI | InChI=1S/C15H14N2O4S2/c1-2-4-8-7-23-14-10(13(19)17(14)11(8)15(20)21)16-12(18)9-5-3-6-22-9/h2-3,5-6,10,14H,1,4,7H2,(H,16,18)(H,20,21)/t10-,14?/m1/s1 |
| InChI Key | GPJCMLCBYNJXOQ-IAPIXIRKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H14N2O4S2 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.03949928 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (7R)-8-oxo-3-prop-2-enyl-7-(thiophene-2-carbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cbaf77c0-7f37-11ee-ab6b-55aed6fa47bd.jpg "2D Structure of (7R)-8-oxo-3-prop-2-enyl-7-(thiophene-2-carbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5757 | 57.57% |
| Caco-2 | - | 0.8435 | 84.35% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5924 | 59.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8195 | 81.95% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7963 | 79.63% |
| P-glycoprotein inhibitior | - | 0.8888 | 88.88% |
| P-glycoprotein substrate | - | 0.7632 | 76.32% |
| CYP3A4 substrate | + | 0.5191 | 51.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8775 | 87.75% |
| CYP3A4 inhibition | - | 0.8018 | 80.18% |
| CYP2C9 inhibition | - | 0.8791 | 87.91% |
| CYP2C19 inhibition | - | 0.8723 | 87.23% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | - | 0.7535 | 75.35% |
| CYP inhibitory promiscuity | - | 0.9168 | 91.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.7384 | 73.84% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6358 | 63.58% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.8260 | 82.60% |
| skin sensitisation | - | 0.8437 | 84.37% |
| Respiratory toxicity | + | 0.9889 | 98.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6428 | 64.28% |
| Acute Oral Toxicity (c) | IV | 0.4822 | 48.22% |
| Estrogen receptor binding | - | 0.5249 | 52.49% |
| Androgen receptor binding | - | 0.7746 | 77.46% |
| Thyroid receptor binding | - | 0.7396 | 73.96% |
| Glucocorticoid receptor binding | - | 0.4712 | 47.12% |
| Aromatase binding | - | 0.6224 | 62.24% |
| PPAR gamma | + | 0.5769 | 57.69% |
| Honey bee toxicity | - | 0.8780 | 87.80% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.62% | 90.17% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 96.99% | 81.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.48% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.22% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.70% | 91.19% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.61% | 87.67% |
| CHEMBL4531 | P17931 | Galectin-3 | 84.14% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.33% | 99.23% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 81.77% | 82.05% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.82% | 90.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.27% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163109071 |
| LOTUS | LTS0099595 |
| wikiData | Q105014877 |