Clavam-2-carboxylate
| Internal ID | b0f03b2b-18bf-4a28-a5f1-568c0154052c |
| Taxonomy | Organoheterocyclic compounds > Lactams > Beta lactams > Clavams |
| IUPAC Name | (3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylic acid |
| SMILES (Canonical) | C1C2N(C1=O)CC(O2)C(=O)O |
| SMILES (Isomeric) | C1[C@H]2N(C1=O)C[C@@H](O2)C(=O)O |
| InChI | InChI=1S/C6H7NO4/c8-4-1-5-7(4)2-3(11-5)6(9)10/h3,5H,1-2H2,(H,9,10)/t3-,5+/m1/s1 |
| InChI Key | NMPWOLAIBCYZEP-WUJLRWPWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H7NO4 |
| Molecular Weight | 157.12 g/mol |
| Exact Mass | 157.03750770 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylic acid |
| (3R,5S)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-3-carboxylic acid |
| Clavam-2-carboxylic acid |
| RefChem:126817 |
| 212268-81-0 |
| SCHEMBL8589184 |
| CHEBI:81027 |
| Potassium Clavulanate Impurity 22 |
| DB-222992 |
| C17358 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8521 | 85.21% |
| Caco-2 | - | 0.8116 | 81.16% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5247 | 52.47% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9586 | 95.86% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9677 | 96.77% |
| P-glycoprotein inhibitior | - | 0.9869 | 98.69% |
| P-glycoprotein substrate | - | 0.9714 | 97.14% |
| CYP3A4 substrate | - | 0.6563 | 65.63% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8356 | 83.56% |
| CYP3A4 inhibition | - | 0.9863 | 98.63% |
| CYP2C9 inhibition | - | 0.9246 | 92.46% |
| CYP2C19 inhibition | - | 0.8889 | 88.89% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | - | 0.8829 | 88.29% |
| CYP2C8 inhibition | - | 0.9938 | 99.38% |
| CYP inhibitory promiscuity | - | 0.9955 | 99.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5740 | 57.40% |
| Eye corrosion | - | 0.9714 | 97.14% |
| Eye irritation | + | 0.6713 | 67.13% |
| Skin irritation | - | 0.7513 | 75.13% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8072 | 80.72% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6626 | 66.26% |
| skin sensitisation | - | 0.8983 | 89.83% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7486 | 74.86% |
| Acute Oral Toxicity (c) | III | 0.5646 | 56.46% |
| Estrogen receptor binding | - | 0.8048 | 80.48% |
| Androgen receptor binding | - | 0.5707 | 57.07% |
| Thyroid receptor binding | - | 0.8865 | 88.65% |
| Glucocorticoid receptor binding | - | 0.8463 | 84.63% |
| Aromatase binding | - | 0.8766 | 87.66% |
| PPAR gamma | - | 0.7867 | 78.67% |
| Honey bee toxicity | - | 0.9675 | 96.75% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.8241 | 82.41% |
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 | 89.67% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.28% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.07% | 95.62% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.52% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.19% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15573391 |
| LOTUS | LTS0185407 |
| wikiData | Q27154985 |