nikkomicin X
| Internal ID | 2972102b-cddf-4218-b8b0-acc06025c4ac |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid |
| SMILES (Canonical) | CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=C(NC3=O)C=O)O)O)C(=O)O)N |
| SMILES (Isomeric) | C[C@H]([C@@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H](C(O2)N3C=C(NC3=O)C=O)O)O)C(=O)O)N |
| InChI | InChI=1S/C20H25N5O10/c1-7(13(28)10-3-2-9(27)4-22-10)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-8(6-26)23-20(25)34/h2-7,11-16,18,27-30H,21H2,1H3,(H,23,34)(H,24,31)(H,32,33)/t7-,11-,12-,13-,14-,15+,16+,18?/m0/s1 |
| InChI Key | AYXHZRVSIUJLAE-MNZXXUIQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25N5O10 |
| Molecular Weight | 495.40 g/mol |
| Exact Mass | 495.16014201 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -5.80 |
| Atomic LogP (AlogP) | -3.02 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| AYXHZRVSIUJLAE-MNZXXUIQSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7561 | 75.61% |
| Caco-2 | - | 0.8809 | 88.09% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4714 | 47.14% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8828 | 88.28% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8793 | 87.93% |
| P-glycoprotein inhibitior | - | 0.5691 | 56.91% |
| P-glycoprotein substrate | + | 0.6068 | 60.68% |
| CYP3A4 substrate | + | 0.6450 | 64.50% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.8875 | 88.75% |
| CYP2C9 inhibition | - | 0.9351 | 93.51% |
| CYP2C19 inhibition | - | 0.8828 | 88.28% |
| CYP2D6 inhibition | - | 0.8355 | 83.55% |
| CYP1A2 inhibition | - | 0.8857 | 88.57% |
| CYP2C8 inhibition | + | 0.5441 | 54.41% |
| CYP inhibitory promiscuity | - | 0.9846 | 98.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6178 | 61.78% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.8003 | 80.03% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.6178 | 61.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6539 | 65.39% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6513 | 65.13% |
| skin sensitisation | - | 0.8974 | 89.74% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5546 | 55.46% |
| Acute Oral Toxicity (c) | III | 0.6526 | 65.26% |
| Estrogen receptor binding | + | 0.5718 | 57.18% |
| Androgen receptor binding | + | 0.5950 | 59.50% |
| Thyroid receptor binding | - | 0.5279 | 52.79% |
| Glucocorticoid receptor binding | - | 0.4918 | 49.18% |
| Aromatase binding | - | 0.5838 | 58.38% |
| PPAR gamma | + | 0.5351 | 53.51% |
| Honey bee toxicity | - | 0.8348 | 83.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.5347 | 53.47% |
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 | 98.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.27% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.81% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.43% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.16% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.45% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.28% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.14% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.01% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.01% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.97% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.49% | 92.29% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.74% | 95.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.92% | 90.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.98% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.81% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.58% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.99% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.87% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.78% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.34% | 100.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.15% | 88.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46875133 |
| LOTUS | LTS0007973 |
| wikiData | Q104921450 |