3-(2-Acetamidoethylsulfanyl)-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
| Internal ID | 1673b333-d724-4d02-852a-5366095e13ac |
| Taxonomy | Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems > Thienamycins |
| IUPAC Name | 3-(2-acetamidoethylsulfanyl)-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)SCCNC(=O)C)OS(=O)(=O)O |
| SMILES (Isomeric) | CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C)OS(=O)(=O)O |
| InChI | InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22) |
| InChI Key | HZYSJDYRQDXUAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18N2O8S2 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.05045788 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-(2-Acetamidoethylsulfanyl)-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0b313ec0-8648-11ee-a430-034700e80e2c.jpg "2D Structure of 3-(2-Acetamidoethylsulfanyl)-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8588 | 85.88% |
| Caco-2 | - | 0.7837 | 78.37% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4047 | 40.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9096 | 90.96% |
| P-glycoprotein inhibitior | - | 0.8809 | 88.09% |
| P-glycoprotein substrate | + | 0.6252 | 62.52% |
| CYP3A4 substrate | + | 0.5660 | 56.60% |
| CYP2C9 substrate | + | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.9408 | 94.08% |
| CYP2C9 inhibition | - | 0.7437 | 74.37% |
| CYP2C19 inhibition | - | 0.7033 | 70.33% |
| CYP2D6 inhibition | - | 0.8662 | 86.62% |
| CYP1A2 inhibition | - | 0.7595 | 75.95% |
| CYP2C8 inhibition | - | 0.9145 | 91.45% |
| CYP inhibitory promiscuity | - | 0.9203 | 92.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5596 | 55.96% |
| Carcinogenicity (trinary) | Non-required | 0.5660 | 56.60% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | - | 0.7559 | 75.59% |
| Skin corrosion | - | 0.9055 | 90.55% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8757 | 87.57% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6036 | 60.36% |
| skin sensitisation | - | 0.8232 | 82.32% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6914 | 69.14% |
| Acute Oral Toxicity (c) | III | 0.5702 | 57.02% |
| Estrogen receptor binding | - | 0.6225 | 62.25% |
| Androgen receptor binding | - | 0.6354 | 63.54% |
| Thyroid receptor binding | - | 0.5493 | 54.93% |
| Glucocorticoid receptor binding | - | 0.5304 | 53.04% |
| Aromatase binding | - | 0.7529 | 75.29% |
| PPAR gamma | + | 0.6045 | 60.45% |
| Honey bee toxicity | - | 0.8440 | 84.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| Fish aquatic toxicity | + | 0.9562 | 95.62% |
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 | 98.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.63% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.76% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.23% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.10% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.03% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.97% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.29% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.51% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.14% | 98.59% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.01% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.51% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.32% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.01% | 90.08% |
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 | 73835220 |
| LOTUS | LTS0242850 |
| wikiData | Q77571578 |