Nocobactin NA 10152A
| Internal ID | d1b40a80-5d2f-4550-bdda-09e5c16b641d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [(2R,3S)-1-[[(3R)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxodecan-3-yl] (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H53N5O10/c1-5-6-7-8-9-20-30(23(2)32(44)37-27-17-12-15-22-41(49)35(27)46)51-36(47)28(18-13-14-21-40(48)25(4)42)38-33(45)31-24(3)50-34(39-31)26-16-10-11-19-29(26)43/h10-11,16,19,23,27-28,30,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,45)/t23-,27-,28+,30+/m1/s1 |
| InChI Key | YOKHMQIESLOQMH-WAXSWYNISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H53N5O10 |
| Molecular Weight | 715.80 g/mol |
| Exact Mass | 715.37924290 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7971 | 79.71% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4526 | 45.26% |
| OATP2B1 inhibitior | - | 0.5729 | 57.29% |
| OATP1B1 inhibitior | + | 0.8523 | 85.23% |
| OATP1B3 inhibitior | + | 0.9166 | 91.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8311 | 83.11% |
| BSEP inhibitior | + | 0.9370 | 93.70% |
| P-glycoprotein inhibitior | + | 0.7606 | 76.06% |
| P-glycoprotein substrate | + | 0.8107 | 81.07% |
| CYP3A4 substrate | + | 0.7377 | 73.77% |
| CYP2C9 substrate | - | 0.5958 | 59.58% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | + | 0.8943 | 89.43% |
| CYP2C9 inhibition | - | 0.6917 | 69.17% |
| CYP2C19 inhibition | - | 0.6792 | 67.92% |
| CYP2D6 inhibition | - | 0.8244 | 82.44% |
| CYP1A2 inhibition | - | 0.7906 | 79.06% |
| CYP2C8 inhibition | + | 0.6232 | 62.32% |
| CYP inhibitory promiscuity | + | 0.5424 | 54.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5659 | 56.59% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9210 | 92.10% |
| Skin irritation | - | 0.7722 | 77.22% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4654 | 46.54% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.8527 | 85.27% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6752 | 67.52% |
| Acute Oral Toxicity (c) | III | 0.6069 | 60.69% |
| Estrogen receptor binding | + | 0.8573 | 85.73% |
| Androgen receptor binding | + | 0.7775 | 77.75% |
| Thyroid receptor binding | + | 0.5559 | 55.59% |
| Glucocorticoid receptor binding | + | 0.6946 | 69.46% |
| Aromatase binding | + | 0.6707 | 67.07% |
| PPAR gamma | + | 0.7230 | 72.30% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6037 | 60.37% |
| Fish aquatic toxicity | + | 0.9706 | 97.06% |
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 | 99.71% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 99.03% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.62% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.79% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.06% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.97% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.07% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.05% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.37% | 93.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.30% | 82.69% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.23% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.03% | 90.71% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.97% | 92.97% |
| CHEMBL5028 | O14672 | ADAM10 | 89.78% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.48% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.11% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.21% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.82% | 100.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.91% | 87.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.73% | 96.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.58% | 83.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.06% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.82% | 96.90% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.41% | 93.65% |
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 | 145720666 |
| LOTUS | LTS0109633 |
| wikiData | Q105351366 |