Polymyxin Ile-E8
| Internal ID | a5c93e5c-e9d4-4605-b132-6b4da8d6df57 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-7-methylnonanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H102N16O13/c1-9-30(5)14-12-11-13-15-41(73)61-34(16-22-55)49(78)70-44(33(8)72)54(83)66-37(19-25-58)46(75)64-39-21-27-60-52(81)43(32(7)71)69-50(79)38(20-26-59)63-45(74)36(18-24-57)65-53(82)42(31(6)10-2)68-51(80)40(28-29(3)4)67-47(76)35(17-23-56)62-48(39)77/h29-40,42-44,71-72H,9-28,55-59H2,1-8H3,(H,60,81)(H,61,73)(H,62,77)(H,63,74)(H,64,75)(H,65,82)(H,66,83)(H,67,76)(H,68,80)(H,69,79)(H,70,78) |
| InChI Key | ZQDODKJTNPWCKJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C54H102N16O13 |
| Molecular Weight | 1183.50 g/mol |
| Exact Mass | 1182.78122737 g/mol |
| Topological Polar Surface Area (TPSA) | 491.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -5.05 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 30 |
| N-(3-Amino-1-((1-((3-amino-1-((6,9,18-tris(2-aminoethyl)-12-(butan-2-yl)-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl)-C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl)-2-hydroxypropyl)-C-hydroxycarbonimidoyl)propyl)-7-methylnonanimidate |
| N-(4-amino-1-((1-((4-amino-1-oxo-1-((6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl)amino)butan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)-7-methylnonanamide |
| N-[3-Amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-12-(butan-2-yl)-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-7-methylnonanimidate |
| RefChem:175180 |
| CHEBI:218341 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6644 | 66.44% |
| Caco-2 | - | 0.8600 | 86.00% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5232 | 52.32% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9114 | 91.14% |
| P-glycoprotein inhibitior | + | 0.7405 | 74.05% |
| P-glycoprotein substrate | + | 0.8729 | 87.29% |
| CYP3A4 substrate | + | 0.6954 | 69.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7691 | 76.91% |
| CYP3A4 inhibition | - | 0.8879 | 88.79% |
| CYP2C9 inhibition | - | 0.9387 | 93.87% |
| CYP2C19 inhibition | - | 0.9139 | 91.39% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.9372 | 93.72% |
| CYP2C8 inhibition | + | 0.5902 | 59.02% |
| CYP inhibitory promiscuity | - | 0.9937 | 99.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6317 | 63.17% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3873 | 38.73% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7575 | 75.75% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8518 | 85.18% |
| Acute Oral Toxicity (c) | III | 0.7748 | 77.48% |
| Estrogen receptor binding | + | 0.7477 | 74.77% |
| Androgen receptor binding | + | 0.5991 | 59.91% |
| Thyroid receptor binding | - | 0.6569 | 65.69% |
| Glucocorticoid receptor binding | + | 0.6082 | 60.82% |
| Aromatase binding | + | 0.7101 | 71.01% |
| PPAR gamma | + | 0.7509 | 75.09% |
| Honey bee toxicity | - | 0.7898 | 78.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5124 | 51.24% |
| Fish aquatic toxicity | - | 0.6353 | 63.53% |
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 | 99.50% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.35% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.73% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.70% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 98.66% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.11% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.00% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.76% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.34% | 97.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.21% | 94.66% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.10% | 95.93% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.89% | 88.42% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.89% | 96.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.71% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.14% | 98.33% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 94.07% | 94.55% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.48% | 96.47% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 92.45% | 95.20% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.07% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.86% | 95.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.87% | 98.03% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.79% | 98.94% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 90.75% | 96.06% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 90.42% | 98.24% |
| CHEMBL1801 | P00747 | Plasminogen | 90.22% | 92.44% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.20% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.10% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.64% | 96.90% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.99% | 90.24% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.96% | 93.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.95% | 97.14% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.80% | 96.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.59% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.37% | 92.88% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.79% | 89.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.38% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.80% | 93.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.70% | 92.97% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.39% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.54% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.99% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.95% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.80% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.75% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.18% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.08% | 95.92% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.49% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.42% | 82.38% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.60% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.13% | 93.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.33% | 95.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.32% | 94.80% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.43% | 95.58% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.16% | 82.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.15% | 94.33% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.04% | 92.98% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139587452 |
| LOTUS | LTS0271231 |
| wikiData | Q77566378 |