Efrapeptin G
| Internal ID | 4ccfafaa-ee74-4864-af2d-c8a43b4e1a37 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-1-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[[3-[[2-[[1-[[1-[(2S)-2-[[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]piperidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C83H142N18O16/c1-23-82(21,73(114)87-55(45-50(3)4)49-98-41-32-40-97-39-31-36-63(97)98)93-66(107)57(47-52(7)8)88-64(105)53(9)86-70(111)77(11,12)91-68(109)59-34-26-29-43-100(59)76(117)81(19,20)95-72(113)79(15,16)90-62(104)48-85-61(103)37-38-84-65(106)56(46-51(5)6)89-71(112)78(13,14)96-74(115)83(22,24-2)94-69(110)60-35-27-30-44-101(60)75(116)80(17,18)92-67(108)58-33-25-28-42-99(58)54(10)102/h50-53,55-60H,23-49H2,1-22H3,(H12-,84,85,86,87,88,89,90,91,92,93,94,95,96,103,104,105,106,107,108,109,110,111,112,113,114,115)/p+1/t53-,55-,56-,57-,58-,59-,60-,82-,83-/m0/s1 |
| InChI Key | MYYCGBYRWZBSPN-CUYPNCLMSA-O |
| Popularity | 5 references in papers |
| Molecular Formula | C83H143N18O16+ |
| Molecular Weight | 1649.10 g/mol |
| Exact Mass | 1648.09294555 g/mol |
| Topological Polar Surface Area (TPSA) | 445.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 39 |
| RefChem:136344 |
| (2S)-1-acetyl-N-(1-((2S)-2-(((2S)-1-((1-(((2S)-1-((3-((2-((1-((1-((2S)-2-((1-(((2S)-1-(((2S)-1-(((2S)-1-(((2S)-1-(2,3,4,6,7,8-hexahydropyrrolo(1,2-a)pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl)amino)-2-methyl-1-oxobutan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)carbamoyl)piperidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-oxoethyl)amino)-3-oxopropyl)amino)-4-methyl-1-oxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxobutan-2-yl)carbamoyl)piperidin-1-yl)-2-methyl-1-oxopropan-2-yl)piperidine-2-carboxamide |
| CHEMBL500537 |
| CHEBI:222651 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8016 | 80.16% |
| Caco-2 | - | 0.8573 | 85.73% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.6376 | 63.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8367 | 83.67% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9404 | 94.04% |
| P-glycoprotein inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein substrate | + | 0.8382 | 83.82% |
| CYP3A4 substrate | + | 0.7396 | 73.96% |
| CYP2C9 substrate | - | 0.5996 | 59.96% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.8332 | 83.32% |
| CYP2C9 inhibition | - | 0.7100 | 71.00% |
| CYP2C19 inhibition | - | 0.7304 | 73.04% |
| CYP2D6 inhibition | - | 0.8530 | 85.30% |
| CYP1A2 inhibition | - | 0.8592 | 85.92% |
| CYP2C8 inhibition | + | 0.7294 | 72.94% |
| CYP inhibitory promiscuity | - | 0.9388 | 93.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6432 | 64.32% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9000 | 90.00% |
| Ames mutagenesis | + | 0.5392 | 53.92% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6659 | 66.59% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5550 | 55.50% |
| skin sensitisation | - | 0.8490 | 84.90% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6685 | 66.85% |
| Acute Oral Toxicity (c) | III | 0.6044 | 60.44% |
| Estrogen receptor binding | - | 0.4784 | 47.84% |
| Androgen receptor binding | + | 0.7690 | 76.90% |
| Thyroid receptor binding | + | 0.7080 | 70.80% |
| Glucocorticoid receptor binding | + | 0.7898 | 78.98% |
| Aromatase binding | + | 0.8049 | 80.49% |
| PPAR gamma | + | 0.7746 | 77.46% |
| Honey bee toxicity | - | 0.7187 | 71.87% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7585 | 75.85% |
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 | 99.80% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.08% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.99% | 98.33% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.76% | 98.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.98% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.29% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.22% | 98.10% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.51% | 96.31% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.17% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.21% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.41% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.33% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.29% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.61% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.14% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.72% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.57% | 99.35% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 91.21% | 93.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.14% | 96.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.87% | 97.64% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.66% | 94.45% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.38% | 89.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.88% | 100.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.86% | 94.50% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.47% | 92.12% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.42% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.51% | 96.47% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 88.47% | 88.81% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 88.10% | 99.77% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.46% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.38% | 94.33% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 87.29% | 94.05% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 86.68% | 95.52% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 85.21% | 96.28% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 85.07% | 95.27% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.86% | 96.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.73% | 90.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.51% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.36% | 93.04% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 84.19% | 83.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.08% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.00% | 90.08% |
| CHEMBL5028 | O14672 | ADAM10 | 83.79% | 97.50% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 83.77% | 98.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.74% | 99.17% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.24% | 91.65% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 83.08% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.99% | 97.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.64% | 83.10% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 82.57% | 93.90% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.54% | 97.09% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 82.26% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.00% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.65% | 96.90% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.62% | 94.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.97% | 97.56% |
| CHEMBL3691 | Q13822 | Autotaxin | 80.76% | 96.39% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.73% | 96.25% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.72% | 95.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.55% | 90.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 80.42% | 97.43% |
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 | 44566255 |
| LOTUS | LTS0082112 |
| wikiData | Q105175307 |