3-(2-Acetamidoethenylsulfinyl)-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
| Internal ID | fd7f5ac8-be05-4411-b53b-d07c9342d641 |
| Taxonomy | Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems |
| IUPAC Name | 3-(2-acetamidoethenylsulfinyl)-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid |
| SMILES (Canonical) | CC(C1C2CC(=C(N2C1=O)C(=O)O)S(=O)C=CNC(=O)C)OS(=O)(=O)O |
| SMILES (Isomeric) | CC(C1C2CC(=C(N2C1=O)C(=O)O)S(=O)C=CNC(=O)C)OS(=O)(=O)O |
| InChI | InChI=1S/C13H16N2O9S2/c1-6(24-26(21,22)23)10-8-5-9(25(20)4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,21,22,23) |
| InChI Key | OIUMWDNCAIKVGD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16N2O9S2 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.02972244 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -0.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-(2-Acetamidoethenylsulfinyl)-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7d6117e0-83e6-11ee-af69-49d6b4e1abb2.jpg "2D Structure of 3-(2-Acetamidoethenylsulfinyl)-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8969 | 89.69% |
| Caco-2 | - | 0.8197 | 81.97% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.3524 | 35.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9567 | 95.67% |
| P-glycoprotein inhibitior | - | 0.8523 | 85.23% |
| P-glycoprotein substrate | - | 0.5335 | 53.35% |
| CYP3A4 substrate | + | 0.5563 | 55.63% |
| CYP2C9 substrate | - | 0.8079 | 80.79% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.9539 | 95.39% |
| CYP2C9 inhibition | - | 0.7598 | 75.98% |
| CYP2C19 inhibition | - | 0.7211 | 72.11% |
| CYP2D6 inhibition | - | 0.8771 | 87.71% |
| CYP1A2 inhibition | - | 0.7491 | 74.91% |
| CYP2C8 inhibition | - | 0.8891 | 88.91% |
| CYP inhibitory promiscuity | - | 0.9475 | 94.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6986 | 69.86% |
| Carcinogenicity (trinary) | Non-required | 0.5838 | 58.38% |
| Eye corrosion | - | 0.9707 | 97.07% |
| Eye irritation | - | 0.9727 | 97.27% |
| Skin irritation | - | 0.7599 | 75.99% |
| Skin corrosion | - | 0.9010 | 90.10% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7892 | 78.92% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5837 | 58.37% |
| skin sensitisation | - | 0.8358 | 83.58% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7014 | 70.14% |
| Acute Oral Toxicity (c) | III | 0.5478 | 54.78% |
| Estrogen receptor binding | - | 0.6564 | 65.64% |
| Androgen receptor binding | - | 0.5345 | 53.45% |
| Thyroid receptor binding | - | 0.6306 | 63.06% |
| Glucocorticoid receptor binding | + | 0.6037 | 60.37% |
| Aromatase binding | - | 0.7539 | 75.39% |
| PPAR gamma | - | 0.5851 | 58.51% |
| Honey bee toxicity | - | 0.7956 | 79.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9341 | 93.41% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.78% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.66% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.88% | 93.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.34% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.03% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.43% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.17% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.74% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.30% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73830912 |
| LOTUS | LTS0084785 |
| wikiData | Q104193408 |