Polymyxin-P1
| Internal ID | 17014f2c-ea3c-4046-a0a0-78ce55a8c872 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (6S)-N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(1-hydroxyethyl)-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-methyloctanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H94N16O14/c1-6-29(2)12-10-11-15-41(74)61-34(16-22-55)49(79)69-43(31(4)72)53(83)66-37(19-25-58)46(76)64-39-21-27-60-52(82)42(30(3)71)68-50(80)38(20-26-59)63-45(75)36(18-24-57)65-54(84)44(32(5)73)70-51(81)40(28-33-13-8-7-9-14-33)67-47(77)35(17-23-56)62-48(39)78/h7-9,13-14,29-32,34-40,42-44,71-73H,6,10-12,15-28,55-59H2,1-5H3,(H,60,82)(H,61,74)(H,62,78)(H,63,75)(H,64,76)(H,65,84)(H,66,83)(H,67,77)(H,68,80)(H,69,79)(H,70,81)/t29-,30?,31?,32?,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?/m0/s1 |
| InChI Key | YKYJELXCEPRFPA-ZIEZDPLUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C54H94N16O14 |
| Molecular Weight | 1191.40 g/mol |
| Exact Mass | 1190.71354174 g/mol |
| Topological Polar Surface Area (TPSA) | 511.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -6.91 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 28 |
| (6S)-N-(3-Amino-1-((1-((3-amino-1-((6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3,12-bis(1-hydroxyethyl)-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)-6-methyloctanimidate |
| (6S)-N-(4-amino-1-((1-((4-amino-1-oxo-1-((6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(1-hydroxyethyl)-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-methyloctanamide |
| (6S)-N-[3-Amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3,12-bis(1-hydroxyethyl)-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]-6-methyloctanimidate |
| RefChem:175185 |
| CHEBI:212443 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7104 | 71.04% |
| Caco-2 | - | 0.8638 | 86.38% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5226 | 52.26% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9310 | 93.10% |
| OATP1B3 inhibitior | + | 0.9164 | 91.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9332 | 93.32% |
| P-glycoprotein inhibitior | + | 0.7412 | 74.12% |
| P-glycoprotein substrate | + | 0.8747 | 87.47% |
| CYP3A4 substrate | + | 0.6941 | 69.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7325 | 73.25% |
| CYP3A4 inhibition | - | 0.7427 | 74.27% |
| CYP2C9 inhibition | - | 0.9470 | 94.70% |
| CYP2C19 inhibition | - | 0.9176 | 91.76% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.9145 | 91.45% |
| CYP2C8 inhibition | + | 0.6286 | 62.86% |
| CYP inhibitory promiscuity | - | 0.9881 | 98.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6650 | 66.50% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6875 | 68.75% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.8343 | 83.43% |
| skin sensitisation | - | 0.8871 | 88.71% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7824 | 78.24% |
| Acute Oral Toxicity (c) | III | 0.7506 | 75.06% |
| Estrogen receptor binding | + | 0.7122 | 71.22% |
| Androgen receptor binding | + | 0.6002 | 60.02% |
| Thyroid receptor binding | - | 0.6709 | 67.09% |
| Glucocorticoid receptor binding | + | 0.6455 | 64.55% |
| Aromatase binding | + | 0.7264 | 72.64% |
| PPAR gamma | + | 0.7551 | 75.51% |
| Honey bee toxicity | - | 0.8228 | 82.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4388 | 43.88% |
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 | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.10% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.10% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.93% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.71% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.30% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.90% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.80% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.53% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.50% | 97.64% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.50% | 98.05% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.09% | 88.42% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.07% | 97.14% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.45% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.97% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.88% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.84% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.48% | 90.71% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 90.13% | 98.24% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.34% | 95.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 87.81% | 88.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.28% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.93% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.13% | 98.59% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.72% | 93.18% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.12% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.99% | 90.24% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.79% | 98.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.70% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.82% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585902 |
| LOTUS | LTS0043798 |
| wikiData | Q77494449 |