(5R,6R)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-sulfonatooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
| Internal ID | e9f93a1c-61fe-4454-90b1-45a952115b37 |
| Taxonomy | Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems > Thienamycins |
| IUPAC Name | (5R,6R)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-sulfonatooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate |
| SMILES (Canonical) | CC(C1C2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)C)OS(=O)(=O)[O-] |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@H]2CC(=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)/p-2/t6-,8+,10-/m0/s1 |
| InChI Key | HZYSJDYRQDXUAB-IONOHQLYSA-L |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16N2O8S2-2 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.03480782 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -2.09 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (5R,6R)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-sulfonatooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/85b8f730-2207-11ee-996f-ef1257164441.jpg "2D Structure of (5R,6R)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-sulfonatooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7142 | 71.42% |
| Caco-2 | - | 0.7837 | 78.37% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4567 | 45.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9096 | 90.96% |
| P-glycoprotein inhibitior | - | 0.8809 | 88.09% |
| P-glycoprotein substrate | + | 0.6458 | 64.58% |
| CYP3A4 substrate | + | 0.5819 | 58.19% |
| CYP2C9 substrate | - | 0.5961 | 59.61% |
| CYP2D6 substrate | - | 0.8812 | 88.12% |
| CYP3A4 inhibition | - | 0.9239 | 92.39% |
| CYP2C9 inhibition | - | 0.7142 | 71.42% |
| CYP2C19 inhibition | - | 0.6421 | 64.21% |
| CYP2D6 inhibition | - | 0.8551 | 85.51% |
| CYP1A2 inhibition | - | 0.7305 | 73.05% |
| CYP2C8 inhibition | - | 0.9070 | 90.70% |
| CYP inhibitory promiscuity | - | 0.8898 | 88.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5896 | 58.96% |
| Carcinogenicity (trinary) | Non-required | 0.5516 | 55.16% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | - | 0.7567 | 75.67% |
| Skin corrosion | - | 0.9080 | 90.80% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8757 | 87.57% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6411 | 64.11% |
| skin sensitisation | - | 0.8241 | 82.41% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7362 | 73.62% |
| Acute Oral Toxicity (c) | III | 0.5645 | 56.45% |
| 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 | - | 0.7983 | 79.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9626 | 96.26% |
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 | 98.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.12% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.41% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.28% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.52% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.70% | 96.90% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.15% | 97.21% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.90% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.95% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.64% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.94% | 91.19% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.40% | 92.29% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.37% | 91.24% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.36% | 96.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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