Nikkomycin WX
| Internal ID | e4e9622b-4935-4890-8f6c-9d994205dda7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(2R,3R,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid |
| SMILES (Canonical) | C1=CC(=CC=C1CC(C(=O)NC(C2C(C(C(O2)N3C=C(NC3=O)C=O)O)O)C(=O)O)N)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C[C@@H](C(=O)N[C@H]([C@@H]2[C@@H]([C@H]([C@@H](O2)N3C=C(NC3=O)C=O)O)O)C(=O)O)N)O |
| InChI | InChI=1S/C19H22N4O9/c20-11(5-8-1-3-10(25)4-2-8)16(28)22-12(18(29)30)15-13(26)14(27)17(32-15)23-6-9(7-24)21-19(23)31/h1-4,6-7,11-15,17,25-27H,5,20H2,(H,21,31)(H,22,28)(H,29,30)/t11-,12+,13+,14+,15+,17+/m0/s1 |
| InChI Key | AEDRUJHNHSLWIZ-WTUOYXTGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22N4O9 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.13867829 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | -4.40 |
| Atomic LogP (AlogP) | -2.55 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5512 | 55.12% |
| Caco-2 | - | 0.9317 | 93.17% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Nucleus | 0.6605 | 66.05% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9131 | 91.31% |
| P-glycoprotein inhibitior | - | 0.7094 | 70.94% |
| P-glycoprotein substrate | + | 0.5390 | 53.90% |
| CYP3A4 substrate | + | 0.5876 | 58.76% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8458 | 84.58% |
| CYP3A4 inhibition | - | 0.7741 | 77.41% |
| CYP2C9 inhibition | - | 0.9304 | 93.04% |
| CYP2C19 inhibition | - | 0.9138 | 91.38% |
| CYP2D6 inhibition | - | 0.8216 | 82.16% |
| CYP1A2 inhibition | - | 0.9184 | 91.84% |
| CYP2C8 inhibition | - | 0.6034 | 60.34% |
| CYP inhibitory promiscuity | - | 0.9721 | 97.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6009 | 60.09% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9692 | 96.92% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5648 | 56.48% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5856 | 58.56% |
| skin sensitisation | - | 0.8751 | 87.51% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5832 | 58.32% |
| Acute Oral Toxicity (c) | III | 0.6567 | 65.67% |
| Estrogen receptor binding | - | 0.5780 | 57.80% |
| Androgen receptor binding | + | 0.5920 | 59.20% |
| Thyroid receptor binding | - | 0.6411 | 64.11% |
| Glucocorticoid receptor binding | - | 0.5095 | 50.95% |
| Aromatase binding | - | 0.5397 | 53.97% |
| PPAR gamma | - | 0.5366 | 53.66% |
| Honey bee toxicity | - | 0.8515 | 85.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.4798 | 47.98% |
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 | 98.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.89% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.71% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.23% | 92.29% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.28% | 95.64% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.18% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.67% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.68% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.12% | 93.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.85% | 91.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.75% | 90.20% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.61% | 83.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.25% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.30% | 97.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.86% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.48% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.80% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.77% | 80.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.76% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.70% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.65% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.63% | 94.73% |
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 | 139588932 |
| LOTUS | LTS0255551 |
| wikiData | Q104910032 |