Myropeptin A1
| Internal ID | e9da145c-3249-4035-af21-610a86a14c33 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-[[(2S)-2-[[2-[[2-[[2-[3-[[2-[[2-[[(2S)-2-[3-[[2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-1-[2-[[2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C89H152N20O22/c1-27-28-29-30-31-32-33-34-35-42-59(111)97-87(21,22)76(129)108-50-37-40-56(108)66(119)100-85(17,18)74(127)106-89(25,26)78(131)109-51-38-41-57(109)67(120)101-84(15,16)73(126)105-88(23,24)77(130)107-49-36-39-55(107)65(118)94-54(4)64(117)98-79(5,6)68(121)91-46-43-58(110)93-53(3)63(116)99-83(13,14)72(125)102-80(7,8)69(122)92-47-44-60(112)96-82(11,12)71(124)104-86(19,20)75(128)103-81(9,10)70(123)95-52(2)62(115)90-48-45-61(113)114/h52-57H,27-51H2,1-26H3,(H,90,115)(H,91,121)(H,92,122)(H,93,110)(H,94,118)(H,95,123)(H,96,112)(H,97,111)(H,98,117)(H,99,116)(H,100,119)(H,101,120)(H,102,125)(H,103,128)(H,104,124)(H,105,126)(H,106,127)(H,113,114)/t52-,53-,54-,55-,56-,57-/m0/s1 |
| InChI Key | DSMUZDXHOOUKSH-VICXIOLRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C89H152N20O22 |
| Molecular Weight | 1854.30 g/mol |
| Exact Mass | 1853.13900656 g/mol |
| Topological Polar Surface Area (TPSA) | 593.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 50 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8556 | 85.56% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5503 | 55.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9402 | 94.02% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8044 | 80.44% |
| CYP3A4 substrate | + | 0.6916 | 69.16% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.8342 | 83.42% |
| CYP2C9 inhibition | - | 0.8420 | 84.20% |
| CYP2C19 inhibition | - | 0.7751 | 77.51% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.9040 | 90.40% |
| CYP2C8 inhibition | + | 0.5121 | 51.21% |
| CYP inhibitory promiscuity | - | 0.9477 | 94.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7861 | 78.61% |
| Skin corrosion | - | 0.9106 | 91.06% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7044 | 70.44% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6387 | 63.87% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8282 | 82.82% |
| Acute Oral Toxicity (c) | III | 0.6372 | 63.72% |
| Estrogen receptor binding | - | 0.5229 | 52.29% |
| Androgen receptor binding | + | 0.7588 | 75.88% |
| Thyroid receptor binding | + | 0.7249 | 72.49% |
| Glucocorticoid receptor binding | + | 0.7901 | 79.01% |
| Aromatase binding | + | 0.7963 | 79.63% |
| PPAR gamma | + | 0.7705 | 77.05% |
| Honey bee toxicity | - | 0.8826 | 88.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7415 | 74.15% |
| Fish aquatic toxicity | + | 0.8324 | 83.24% |
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 | 99.89% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.05% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.03% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.02% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.70% | 93.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.56% | 95.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.44% | 98.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.69% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.48% | 99.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.73% | 94.66% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 94.57% | 87.16% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.56% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.21% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.76% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.53% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.40% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.21% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.70% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.41% | 92.12% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.64% | 96.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.57% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.44% | 96.31% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 90.98% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.86% | 100.00% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 90.84% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.77% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.49% | 97.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.46% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.33% | 99.23% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 88.97% | 98.94% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 87.81% | 94.05% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.75% | 97.64% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.38% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.30% | 90.71% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 87.22% | 98.57% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 87.14% | 95.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.88% | 96.90% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.78% | 90.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.76% | 91.81% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.75% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.48% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.47% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.41% | 90.17% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 85.06% | 92.26% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.06% | 95.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.03% | 95.52% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.65% | 96.25% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 84.40% | 96.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.13% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.03% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.77% | 93.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.59% | 97.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 83.58% | 98.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.35% | 94.33% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 82.77% | 93.90% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.70% | 97.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.64% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.41% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.04% | 90.93% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.00% | 94.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.86% | 95.36% |
| CHEMBL3468 | P55210 | Caspase-7 | 81.71% | 95.68% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.85% | 89.33% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.60% | 99.00% |
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.
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| There are no matching plants. |
| PubChem | 146683246 |
| LOTUS | LTS0111209 |
| wikiData | Q104987901 |