Nikkomycin Wz
| Internal ID | f812b27f-8706-42d4-8186-65898d3622fc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22N4O9/c20-10(7-8-1-3-9(24)4-2-8)16(28)22-12(18(29)30)15-13(26)14(27)17(32-15)23-6-5-11(25)21-19(23)31/h1-6,10,12-15,17,24,26-27H,7,20H2,(H,22,28)(H,29,30)(H,21,25,31)/t10-,12-,13+,14+,15+,17+/m0/s1 |
| InChI Key | OYCLBNIIDBPMMU-WNAKXVAKSA-N |
| Popularity | 2 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 | -4.20 |
| Atomic LogP (AlogP) | -3.00 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5196 | 51.96% |
| Caco-2 | - | 0.9302 | 93.02% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Nucleus | 0.6523 | 65.23% |
| OATP2B1 inhibitior | - | 0.7126 | 71.26% |
| OATP1B1 inhibitior | + | 0.9138 | 91.38% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9567 | 95.67% |
| BSEP inhibitior | - | 0.9158 | 91.58% |
| P-glycoprotein inhibitior | - | 0.7207 | 72.07% |
| P-glycoprotein substrate | - | 0.5144 | 51.44% |
| CYP3A4 substrate | + | 0.5770 | 57.70% |
| CYP2C9 substrate | - | 0.7856 | 78.56% |
| CYP2D6 substrate | - | 0.8467 | 84.67% |
| CYP3A4 inhibition | - | 0.7565 | 75.65% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.9102 | 91.02% |
| CYP2D6 inhibition | - | 0.8134 | 81.34% |
| CYP1A2 inhibition | - | 0.9203 | 92.03% |
| CYP2C8 inhibition | - | 0.6561 | 65.61% |
| CYP inhibitory promiscuity | - | 0.9422 | 94.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5634 | 56.34% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9753 | 97.53% |
| Skin irritation | - | 0.7936 | 79.36% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5824 | 58.24% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6554 | 65.54% |
| skin sensitisation | - | 0.8865 | 88.65% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6323 | 63.23% |
| Acute Oral Toxicity (c) | III | 0.6437 | 64.37% |
| Estrogen receptor binding | - | 0.5308 | 53.08% |
| Androgen receptor binding | + | 0.6463 | 64.63% |
| Thyroid receptor binding | - | 0.6445 | 64.45% |
| Glucocorticoid receptor binding | + | 0.5583 | 55.83% |
| Aromatase binding | - | 0.5543 | 55.43% |
| PPAR gamma | - | 0.5293 | 52.93% |
| Honey bee toxicity | - | 0.8521 | 85.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.4584 | 45.84% |
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 | 99.05% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.74% | 95.93% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 95.13% | 92.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.49% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.85% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.55% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.55% | 90.20% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.52% | 98.59% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.31% | 100.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.03% | 95.64% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.79% | 82.86% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.70% | 91.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.05% | 83.10% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.74% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.60% | 98.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.28% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.14% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.40% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.03% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.89% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.85% | 89.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.77% | 80.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.53% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.19% | 97.28% |
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 | 139588933 |
| LOTUS | LTS0120196 |
| wikiData | Q105203114 |