Ornibactin C6
| Internal ID | 74e9d6a5-8669-4562-a459-1ce267bf9a59 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 4-[[1-[[1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-amino-5-[hydroxy(3-hydroxyhexanoyl)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H52N8O13/c1-2-7-17(39)14-21(40)36(49)13-5-8-18(30)24(42)34-22(23(41)28(46)47)27(45)33-20(15-37)26(44)32-19(9-6-12-35(48)16-38)25(43)31-11-4-3-10-29/h16-20,22-23,37,39,41,48-49H,2-15,29-30H2,1H3,(H,31,43)(H,32,44)(H,33,45)(H,34,42)(H,46,47) |
| InChI Key | ZQCAUNGVEIYRKP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H52N8O13 |
| Molecular Weight | 708.80 g/mol |
| Exact Mass | 708.36538374 g/mol |
| Topological Polar Surface Area (TPSA) | 348.00 Ų |
| XlogP | -7.40 |
| Atomic LogP (AlogP) | -4.76 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6358 | 63.58% |
| Caco-2 | - | 0.8771 | 87.71% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5213 | 52.13% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6820 | 68.20% |
| P-glycoprotein inhibitior | + | 0.7108 | 71.08% |
| P-glycoprotein substrate | + | 0.7932 | 79.32% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 0.6126 | 61.26% |
| CYP2D6 substrate | - | 0.8205 | 82.05% |
| CYP3A4 inhibition | - | 0.8421 | 84.21% |
| CYP2C9 inhibition | - | 0.8157 | 81.57% |
| CYP2C19 inhibition | - | 0.7589 | 75.89% |
| CYP2D6 inhibition | - | 0.8806 | 88.06% |
| CYP1A2 inhibition | - | 0.8198 | 81.98% |
| CYP2C8 inhibition | + | 0.4726 | 47.26% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.4426 | 44.26% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.9064 | 90.64% |
| Skin irritation | - | 0.7860 | 78.60% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6170 | 61.70% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6331 | 63.31% |
| skin sensitisation | - | 0.8528 | 85.28% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6519 | 65.19% |
| Acute Oral Toxicity (c) | III | 0.6286 | 62.86% |
| Estrogen receptor binding | + | 0.7721 | 77.21% |
| Androgen receptor binding | + | 0.5832 | 58.32% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5462 | 54.62% |
| Aromatase binding | + | 0.6203 | 62.03% |
| PPAR gamma | + | 0.6588 | 65.88% |
| Honey bee toxicity | - | 0.8265 | 82.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.6504 | 65.04% |
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 | 99.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.25% | 99.35% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 97.18% | 97.21% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.68% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.56% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.24% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.05% | 97.23% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.01% | 97.29% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.15% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.92% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.10% | 98.10% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.78% | 95.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.29% | 98.05% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 92.40% | 96.28% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.17% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.09% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.37% | 97.06% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.86% | 91.19% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.08% | 98.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.18% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.08% | 93.10% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 88.81% | 86.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.75% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.44% | 95.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.43% | 92.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.38% | 90.20% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.23% | 92.32% |
| CHEMBL4801 | P29466 | Caspase-1 | 85.89% | 96.85% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.79% | 97.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.75% | 96.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 85.34% | 97.34% |
| CHEMBL3629 | P68400 | Casein kinase II alpha | 84.61% | 98.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.57% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.54% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.04% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.64% | 89.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.45% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.10% | 94.33% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 82.94% | 98.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.83% | 93.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.67% | 95.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.50% | 96.37% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.48% | 96.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.08% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.52% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.83% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 80.49% | 97.50% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 80.03% | 93.56% |
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 | 133053447 |
| LOTUS | LTS0275780 |
| wikiData | Q75068104 |