Nocardicin E
| Internal ID | ece0f92e-9a41-4754-b16f-6e4e2dff8f20 |
| Taxonomy | Organoheterocyclic compounds > Lactams > Beta lactams > Monobactams |
| IUPAC Name | (2R)-2-[(3S)-3-[[(2E)-2-hydroxyimino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetic acid |
| SMILES (Canonical) | C1C(C(=O)N1C(C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=NO)C3=CC=C(C=C3)O |
| SMILES (Isomeric) | C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N/O)/C3=CC=C(C=C3)O |
| InChI | InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15+/t14-,16+/m0/s1 |
| InChI Key | NMMOYDKOFASOBV-ORWLQXDRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H17N3O7 |
| Molecular Weight | 399.40 g/mol |
| Exact Mass | 399.10664989 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| 63598-46-9 |
| CHEBI:33012 |
| DTXSID401106813 |
| RefChem:1054871 |
| DTXCID401538470 |
| 1-Azetidineacetic acid, 3-(((2E)-(hydroxyimino)(4-hydroxyphenyl)acetyl)amino)-alpha-(4-hydroxyphenyl)-2-oxo-, (alphaR,3S)- |
| BRN 3598527 |
| FR-29612 |
| (2R)-2-[(3S)-3-[[2-(hydroxyamino)-2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetyl]amino]-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetic acid |
| SCHEMBL29886533 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7628 | 76.28% |
| Caco-2 | - | 0.8041 | 80.41% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5768 | 57.68% |
| OATP2B1 inhibitior | - | 0.7249 | 72.49% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | + | 0.8410 | 84.10% |
| P-glycoprotein inhibitior | - | 0.7053 | 70.53% |
| P-glycoprotein substrate | - | 0.5256 | 52.56% |
| CYP3A4 substrate | + | 0.5330 | 53.30% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.9323 | 93.23% |
| CYP2C9 inhibition | - | 0.7808 | 78.08% |
| CYP2C19 inhibition | - | 0.7335 | 73.35% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | - | 0.7437 | 74.37% |
| CYP2C8 inhibition | - | 0.7460 | 74.60% |
| CYP inhibitory promiscuity | - | 0.9273 | 92.73% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.5903 | 59.03% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9692 | 96.92% |
| Skin irritation | - | 0.7504 | 75.04% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5292 | 52.92% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5721 | 57.21% |
| skin sensitisation | - | 0.8475 | 84.75% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5189 | 51.89% |
| Acute Oral Toxicity (c) | III | 0.5681 | 56.81% |
| Estrogen receptor binding | - | 0.5165 | 51.65% |
| Androgen receptor binding | + | 0.7571 | 75.71% |
| Thyroid receptor binding | - | 0.5767 | 57.67% |
| Glucocorticoid receptor binding | + | 0.5543 | 55.43% |
| Aromatase binding | - | 0.6946 | 69.46% |
| PPAR gamma | - | 0.5226 | 52.26% |
| Honey bee toxicity | - | 0.8783 | 87.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8505 | 85.05% |
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 | 93.76% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.20% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL268 | P43235 | Cathepsin K | 88.71% | 96.85% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.50% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.42% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.81% | 90.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.33% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.07% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.75% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.12% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.63% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.18% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.11% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.28% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.26% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135476788 |
| LOTUS | LTS0167318 |
| wikiData | Q27115186 |