Carbapenem biosynthesis intermediate 5
| Internal ID | 21fae842-c853-4a0e-98a0-c20ffe4fa628 |
| Taxonomy | Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenams |
| IUPAC Name | 3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| SMILES (Canonical) | CCC1C2CC(C(N2C1=O)C(=O)O)SCCN |
| SMILES (Isomeric) | CCC1C2CC(C(N2C1=O)C(=O)O)SCCN |
| InChI | InChI=1S/C11H18N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-9H,2-5,12H2,1H3,(H,15,16) |
| InChI Key | OJZAYZYCCIMRRC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H18N2O3S |
| Molecular Weight | 258.34 g/mol |
| Exact Mass | 258.10381361 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | 0.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEBI:132289 |
| C20819 |
| Q27225516 |
| 3-(2-aminoethylthio)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| 3-[(2-aminoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6935 | 69.35% |
| Caco-2 | - | 0.6318 | 63.18% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6603 | 66.03% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9213 | 92.13% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein inhibitior | - | 0.9472 | 94.72% |
| P-glycoprotein substrate | - | 0.7539 | 75.39% |
| CYP3A4 substrate | - | 0.5364 | 53.64% |
| CYP2C9 substrate | + | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8865 | 88.65% |
| CYP2C9 inhibition | - | 0.8771 | 87.71% |
| CYP2C19 inhibition | - | 0.8678 | 86.78% |
| CYP2D6 inhibition | - | 0.8876 | 88.76% |
| CYP1A2 inhibition | - | 0.8223 | 82.23% |
| CYP2C8 inhibition | - | 0.9166 | 91.66% |
| CYP inhibitory promiscuity | - | 0.9666 | 96.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5631 | 56.31% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9914 | 99.14% |
| Skin irritation | - | 0.7604 | 76.04% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8323 | 83.23% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8675 | 86.75% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4637 | 46.37% |
| Acute Oral Toxicity (c) | III | 0.6375 | 63.75% |
| Estrogen receptor binding | - | 0.7218 | 72.18% |
| Androgen receptor binding | - | 0.5619 | 56.19% |
| Thyroid receptor binding | - | 0.5786 | 57.86% |
| Glucocorticoid receptor binding | - | 0.5857 | 58.57% |
| Aromatase binding | - | 0.8696 | 86.96% |
| PPAR gamma | + | 0.5633 | 56.33% |
| Honey bee toxicity | - | 0.9627 | 96.27% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.3964 | 39.64% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.33% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.09% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.07% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.17% | 96.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.16% | 94.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.05% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.63% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 92042762 |
| LOTUS | LTS0013648 |
| wikiData | Q27225516 |