Nikkomycin OX
| Internal ID | 20308274-a574-41f8-bf1d-cd2906763ce7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R)-2-[[(2R,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)butanoyl]amino]-2-[(2S,3R,4S,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid |
| SMILES (Canonical) | C1=CC(=NC=C1O)C(CC(C(=O)NC(C2C(C(C(O2)N3C=C(NC3=O)C=O)O)O)C(=O)O)N)O |
| SMILES (Isomeric) | C1=CC(=NC=C1O)[C@H](C[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/C19H23N5O10/c20-9(3-11(27)10-2-1-8(26)4-21-10)16(30)23-12(18(31)32)15-13(28)14(29)17(34-15)24-5-7(6-25)22-19(24)33/h1-2,4-6,9,11-15,17,26-29H,3,20H2,(H,22,33)(H,23,30)(H,31,32)/t9-,11+,12-,13-,14+,15+,17-/m1/s1 |
| InChI Key | IIJAQEXWPIAVJU-RVQMFNDTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23N5O10 |
| Molecular Weight | 481.40 g/mol |
| Exact Mass | 481.14449195 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -6.20 |
| Atomic LogP (AlogP) | -3.27 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5871 | 58.71% |
| Caco-2 | - | 0.9008 | 90.08% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Nucleus | 0.6585 | 65.85% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.8803 | 88.03% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9567 | 95.67% |
| BSEP inhibitior | - | 0.8509 | 85.09% |
| P-glycoprotein inhibitior | - | 0.5745 | 57.45% |
| P-glycoprotein substrate | + | 0.5758 | 57.58% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | - | 0.5988 | 59.88% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | - | 0.9323 | 93.23% |
| CYP2C9 inhibition | - | 0.9440 | 94.40% |
| CYP2C19 inhibition | - | 0.9361 | 93.61% |
| CYP2D6 inhibition | - | 0.8526 | 85.26% |
| CYP1A2 inhibition | - | 0.9396 | 93.96% |
| CYP2C8 inhibition | + | 0.6449 | 64.49% |
| CYP inhibitory promiscuity | - | 0.9830 | 98.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5600 | 56.00% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9506 | 95.06% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.5278 | 52.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6268 | 62.68% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6085 | 60.85% |
| skin sensitisation | - | 0.8856 | 88.56% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6495 | 64.95% |
| Acute Oral Toxicity (c) | III | 0.6343 | 63.43% |
| Estrogen receptor binding | + | 0.5980 | 59.80% |
| Androgen receptor binding | + | 0.5600 | 56.00% |
| Thyroid receptor binding | - | 0.5910 | 59.10% |
| Glucocorticoid receptor binding | - | 0.5203 | 52.03% |
| Aromatase binding | - | 0.5370 | 53.70% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8304 | 83.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.7525 | 75.25% |
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 | 97.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.84% | 95.64% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 95.75% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.18% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.55% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.78% | 95.89% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 86.28% | 88.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.53% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.43% | 89.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.22% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.18% | 90.71% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.30% | 80.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.96% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.75% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.65% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.64% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.39% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.81% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.80% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.07% | 90.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.78% | 97.21% |
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 | 139589030 |
| LOTUS | LTS0110263 |
| wikiData | Q105113549 |