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Polymyxin E7

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7b5c8371-b901-4e30-8ab6-363ed24b8a4d
Taxonomy Organic Polymers > Polypeptides
IUPAC Name N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-bis(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-methyloctanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H100N16O13/c1-28(2)12-10-9-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-29(3)4)67-51(80)40(27-30(5)6)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)
InChI Key IEGKXZISTLHOJK-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H100N16O13
Molecular Weight 1169.50 g/mol
Exact Mass 1168.76557731 g/mol
Topological Polar Surface Area (TPSA) 491.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -5.44
H-Bond Acceptor 18
H-Bond Donor 18
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Polymyxin E7

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4913 49.13%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5098 50.98%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.9249 92.49%
OATP1B3 inhibitior + 0.9118 91.18%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9063 90.63%
P-glycoprotein inhibitior + 0.7401 74.01%
P-glycoprotein substrate + 0.8678 86.78%
CYP3A4 substrate + 0.6775 67.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7691 76.91%
CYP3A4 inhibition - 0.9174 91.74%
CYP2C9 inhibition - 0.9493 94.93%
CYP2C19 inhibition - 0.9267 92.67%
CYP2D6 inhibition - 0.9379 93.79%
CYP1A2 inhibition - 0.9516 95.16%
CYP2C8 inhibition + 0.4679 46.79%
CYP inhibitory promiscuity - 0.9951 99.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6342 63.42%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.8960 89.60%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9207 92.07%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3759 37.59%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.7700 77.00%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.8461 84.61%
Acute Oral Toxicity (c) III 0.7587 75.87%
Estrogen receptor binding + 0.7455 74.55%
Androgen receptor binding + 0.6097 60.97%
Thyroid receptor binding - 0.6516 65.16%
Glucocorticoid receptor binding + 0.5748 57.48%
Aromatase binding + 0.6985 69.85%
PPAR gamma + 0.7393 73.93%
Honey bee toxicity - 0.8244 82.44%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5324 53.24%
Fish aquatic toxicity - 0.7330 73.30%

Targets

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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 99.36% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 98.41% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 98.31% 98.05%
CHEMBL3837 P07711 Cathepsin L 98.26% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.94% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.92% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.84% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.50% 94.45%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 96.24% 88.42%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 95.30% 96.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.12% 97.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.08% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.05% 90.71%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 93.52% 94.55%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 93.46% 95.20%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.27% 96.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.81% 94.66%
CHEMBL4302 P08183 P-glycoprotein 1 92.13% 92.98%
CHEMBL3524 P56524 Histone deacetylase 4 91.98% 92.97%
CHEMBL222 P23975 Norepinephrine transporter 91.72% 96.06%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.61% 95.50%
CHEMBL4581 P52732 Kinesin-like protein 1 91.24% 93.18%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.88% 95.00%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 89.63% 98.94%
CHEMBL226 P30542 Adenosine A1 receptor 89.56% 95.93%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.32% 98.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.10% 90.08%
CHEMBL1075317 P61964 WD repeat-containing protein 5 89.05% 96.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.93% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.54% 96.90%
CHEMBL325 Q13547 Histone deacetylase 1 88.23% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 87.94% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.92% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.77% 91.03%
CHEMBL2514 O95665 Neurotensin receptor 2 86.64% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.52% 93.03%
CHEMBL299 P17252 Protein kinase C alpha 86.41% 98.03%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.16% 90.24%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.02% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.66% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.61% 89.50%
CHEMBL1801 P00747 Plasminogen 84.77% 92.44%
CHEMBL1829 O15379 Histone deacetylase 3 84.60% 95.00%
CHEMBL1865 Q9UBN7 Histone deacetylase 6 83.81% 97.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.46% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.31% 92.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.22% 82.86%
CHEMBL259 P32245 Melanocortin receptor 4 83.04% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.79% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.67% 93.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.54% 94.80%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.01% 93.10%
CHEMBL2996 Q05655 Protein kinase C delta 80.69% 97.79%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 80.52% 96.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.25% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.24% 82.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73003771
LOTUS LTS0228841
wikiData Q77512570