Polymyxin Nva-E2
| Internal ID | c035569f-7a7b-4443-b759-615df167ebfb |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-12-ethyl-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]-6-methylheptanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H94N16O13/c1-8-30-41(70)59-32(14-20-52)42(71)61-35(17-23-55)47(76)65-39(28(6)67)49(78)56-24-18-36(45(74)60-33(15-21-53)44(73)64-37(25-27(4)5)48(77)58-30)62-43(72)34(16-22-54)63-50(79)40(29(7)68)66-46(75)31(13-19-51)57-38(69)12-10-9-11-26(2)3/h26-37,39-40,67-68H,8-25,51-55H2,1-7H3,(H,56,78)(H,57,69)(H,58,77)(H,59,70)(H,60,74)(H,61,71)(H,62,72)(H,63,79)(H,64,73)(H,65,76)(H,66,75) |
| InChI Key | OWNMJDPCSKAPFF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H94N16O13 |
| Molecular Weight | 1127.40 g/mol |
| Exact Mass | 1126.71862712 g/mol |
| Topological Polar Surface Area (TPSA) | 491.00 Ų |
| XlogP | -4.10 |
| Atomic LogP (AlogP) | -6.47 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6644 | 66.44% |
| Caco-2 | - | 0.8593 | 85.93% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5232 | 52.32% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8722 | 87.22% |
| P-glycoprotein inhibitior | + | 0.7398 | 73.98% |
| P-glycoprotein substrate | + | 0.8736 | 87.36% |
| CYP3A4 substrate | + | 0.6779 | 67.79% |
| 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 | + | 0.5261 | 52.61% |
| CYP inhibitory promiscuity | - | 0.9937 | 99.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6317 | 63.17% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4230 | 42.30% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7200 | 72.00% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7941 | 79.41% |
| Acute Oral Toxicity (c) | III | 0.7748 | 77.48% |
| Estrogen receptor binding | + | 0.7705 | 77.05% |
| Androgen receptor binding | + | 0.5763 | 57.63% |
| Thyroid receptor binding | - | 0.6420 | 64.20% |
| Glucocorticoid receptor binding | + | 0.5476 | 54.76% |
| Aromatase binding | + | 0.7001 | 70.01% |
| PPAR gamma | + | 0.7223 | 72.23% |
| Honey bee toxicity | - | 0.8120 | 81.20% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 | 99.29% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 98.73% | 98.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.11% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.23% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.83% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.45% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.35% | 97.23% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.86% | 88.42% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.35% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.26% | 98.33% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.85% | 96.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.66% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.47% | 90.71% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 93.26% | 94.55% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.24% | 95.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.61% | 94.66% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 91.13% | 95.20% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 91.09% | 96.06% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.08% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.79% | 92.88% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.69% | 95.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 90.12% | 96.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.71% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.38% | 93.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.38% | 96.90% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.19% | 98.94% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.99% | 98.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.63% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.59% | 89.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.34% | 99.35% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.19% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.69% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.48% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.35% | 93.03% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.84% | 92.98% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.99% | 95.71% |
| CHEMBL1801 | P00747 | Plasminogen | 84.80% | 92.44% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.34% | 95.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.26% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.23% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.89% | 91.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.80% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.57% | 98.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.07% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.28% | 82.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.27% | 94.80% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.92% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.82% | 92.97% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.81% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.52% | 94.75% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 80.06% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.02% | 93.00% |
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 | 139587916 |
| LOTUS | LTS0119745 |
| wikiData | Q105202151 |